2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide

C19H26N6O2 — CID 59199700

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1C
InChIInChI=1S/C19H26N6O2/c1-11-9-12(7-8-16(11)27-2)23-18-13(17(21)26)10-22-19(25-18)24-15-6-4-3-5-14(15)20/h7-10,14-15H,3-6,20H2,1-2H3,(H2,21,26)(H2,22,23,24,25)/t14-,15+/m0/s1
InChIKeyDDFNHPWUQYUEDL-LSDHHAIUSA-N
MW370.46 g/mol
LogP2.32
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide (PubChem CID 59199700) has the molecular formula C19H26N6O2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
PubChem CID59199700
Molecular FormulaC19H26N6O2
Molecular Weight370.46 g/mol
Exact Mass370.21
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide
SMILESCOc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1C
InChIInChI=1S/C19H26N6O2/c1-11-9-12(7-8-16(11)27-2)23-18-13(17(21)26)10-22-19(25-18)24-15-6-4-3-5-14(15)20/h7-10,14-15H,3-6,20H2,1-2H3,(H2,21,26)(H2,22,23,24,25)/t14-,15+/m0/s1
InChIKeyDDFNHPWUQYUEDL-LSDHHAIUSA-N
XLogP2.32
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide (CID 59199700) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide is COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)cc1C.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide?
The InChIKey is DDFNHPWUQYUEDL-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H26N6O2/c1-11-9-12(7-8-16(11)27-2)23-18-13(17(21)26)10-22-19(25-18)24-15-6-4-3-5-14(15)20/h7-10,14-15H,3-6,20H2,1-2H3,(H2,21,26)(H2,22,23,24,25)/t14-,15+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide has a molecular weight of 370.46 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-methoxy-3-methylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).