2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide

C19H22N8OS — CID 57471859

IUPAC2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C19H22N8OS/c20-14-3-1-2-4-15(14)24-19-22-9-13(17(21)28)18(25-19)23-12-7-5-11(6-8-12)16-10-29-27-26-16/h5-10,14-15H,1-4,20H2,(H2,21,28)(H2,22,23,24,25)/t14-,15+/m0/s1
InChIKeyBHACXRQGLDDBAJ-LSDHHAIUSA-N
MW410.51 g/mol
LogP2.52
Rot. Bonds6

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 57471859) has the molecular formula C19H22N8OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide
PubChem CID57471859
Molecular FormulaC19H22N8OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2csnn2)cc1
InChIInChI=1S/C19H22N8OS/c20-14-3-1-2-4-15(14)24-19-22-9-13(17(21)28)18(25-19)23-12-7-5-11(6-8-12)16-10-29-27-26-16/h5-10,14-15H,1-4,20H2,(H2,21,28)(H2,22,23,24,25)/t14-,15+/m0/s1
InChIKeyBHACXRQGLDDBAJ-LSDHHAIUSA-N
XLogP2.52
TPSA144.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide (CID 57471859) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-c2csnn2)cc1.
What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is BHACXRQGLDDBAJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H22N8OS/c20-14-3-1-2-4-15(14)24-19-22-9-13(17(21)28)18(25-19)23-12-7-5-11(6-8-12)16-10-29-27-26-16/h5-10,14-15H,1-4,20H2,(H2,21,28)(H2,22,23,24,25)/t14-,15+/m0/s1.
What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide?
2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 2.52, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 57471859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).