2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate

C81H73Cl4N25O9 — CID 159344691

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc2nc(C)ccc2c1.Cc1ccc2cc(Nc3nc(Cl)ncc3C(=O)O)ccc2n1.Cc1ccc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)ccc2n1.Cc1ccc2cc(Nc3nc(On4nnc5ccccc54)ncc3C(N)=O)ccc2n1
InChIInChI=1S/C21H16N8O2.C21H25N7O.C17H15ClN4O2.C15H11ClN4O2.C7H6Cl2N2O2/c1-12-6-7-13-10-14(8-9-16(13)24-12)25-20-15(19(22)30)11-23-21(26-20)31-29-18-5-3-2-4-17(18)27-28-29;1-12-6-7-13-10-14(8-9-17(13)25-12)26-20-15(19(23)29)11-24-21(28-20)27-18-5-3-2-4-16(18)22;1-3-24-16(23)13-9-19-17(18)22-15(13)21-12-6-7-14-11(8-12)5-4-10(2)20-14;1-8-2-3-9-6-10(4-5-12(9)18-8)19-13-11(14(21)22)7-17-15(16)20-13;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h2-11H,1H3,(H2,22,30)(H,23,25,26);6-11,16,18H,2-5,22H2,1H3,(H2,23,29)(H2,24,26,27,28);4-9H,3H2,1-2H3,(H,19,21,22);2-7H,1H3,(H,21,22)(H,17,19,20);3H,2H2,1H3/t;16-,18+;;;/m.0.../s1
InChIKeyLGOLWQYEGWZUOG-YBXZEYMWSA-N
MW1682.45 g/mol
LogP14.92
Rot. Bonds19

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate (PubChem CID 159344691) has the molecular formula C81H73Cl4N25O9 and a molecular weight of 1682.45 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
PubChem CID159344691
Molecular FormulaC81H73Cl4N25O9
Molecular Weight1682.45 g/mol
Exact Mass1679.48
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc2nc(C)ccc2c1.Cc1ccc2cc(Nc3nc(Cl)ncc3C(=O)O)ccc2n1.Cc1ccc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)ccc2n1.Cc1ccc2cc(Nc3nc(On4nnc5ccccc54)ncc3C(N)=O)ccc2n1
InChIInChI=1S/C21H16N8O2.C21H25N7O.C17H15ClN4O2.C15H11ClN4O2.C7H6Cl2N2O2/c1-12-6-7-13-10-14(8-9-16(13)24-12)25-20-15(19(22)30)11-23-21(26-20)31-29-18-5-3-2-4-17(18)27-28-29;1-12-6-7-13-10-14(8-9-17(13)25-12)26-20-15(19(23)29)11-24-21(28-20)27-18-5-3-2-4-16(18)22;1-3-24-16(23)13-9-19-17(18)22-15(13)21-12-6-7-14-11(8-12)5-4-10(2)20-14;1-8-2-3-9-6-10(4-5-12(9)18-8)19-13-11(14(21)22)7-17-15(16)20-13;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h2-11H,1H3,(H2,22,30)(H,23,25,26);6-11,16,18H,2-5,22H2,1H3,(H2,23,29)(H2,24,26,27,28);4-9H,3H2,1-2H3,(H,19,21,22);2-7H,1H3,(H,21,22)(H,17,19,20);3H,2H2,1H3/t;16-,18+;;;/m.0.../s1
InChIKeyLGOLWQYEGWZUOG-YBXZEYMWSA-N
XLogP14.92
TPSA482.65 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds19
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001682.45
LogP ≤ 514.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Analyze 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate (CID 159344691) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate is CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1ccc2nc(C)ccc2c1.Cc1ccc2cc(Nc3nc(Cl)ncc3C(=O)O)ccc2n1.Cc1ccc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)ccc2n1.Cc1ccc2cc(Nc3nc(On4nnc5ccccc54)ncc3C(N)=O)ccc2n1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?
The InChIKey is LGOLWQYEGWZUOG-YBXZEYMWSA-N. The full InChI is InChI=1S/C21H16N8O2.C21H25N7O.C17H15ClN4O2.C15H11ClN4O2.C7H6Cl2N2O2/c1-12-6-7-13-10-14(8-9-16(13)24-12)25-20-15(19(22)30)11-23-21(26-20)31-29-18-5-3-2-4-17(18)27-28-29;1-12-6-7-13-10-14(8-9-17(13)25-12)26-20-15(19(23)29)11-24-21(28-20)27-18-5-3-2-4-16(18)22;1-3-24-16(23)13-9-19-17(18)22-15(13)21-12-6-7-14-11(8-12)5-4-10(2)20-14;1-8-2-3-9-6-10(4-5-12(9)18-8)19-13-11(14(21)22)7-17-15(16)20-13;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h2-11H,1H3,(H2,22,30)(H,23,25,26);6-11,16,18H,2-5,22H2,1H3,(H2,23,29)(H2,24,26,27,28);4-9H,3H2,1-2H3,(H,19,21,22);2-7H,1H3,(H,21,22)(H,17,19,20);3H,2H2,1H3/t;16-,18+;;;/m.0.../s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate has a molecular weight of 1682.45 g/mol, XLogP of 14.92, 19 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxamide;2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(2-methylquinolin-6-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate is sourced from PubChem (CID 159344691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).