4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide

C21H27N5O2 — CID 160932588

About 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide (PubChem CID 160932588) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide
• PubChem CID: 160932588
• Molecular Formula: C21H27N5O2
• Molecular Weight: 381.48 g/mol
• Exact Mass: 381.22
• IUPAC Name: 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide
• SMILES: NC(=O)c1cnc(C[C@H]2CCc3cccnc3C2)nc1N[C@@H]1CCC[C@H](O)C1
• InChI: InChI=1S/C21H27N5O2/c22-20(28)17-12-24-19(26-21(17)25-15-4-1-5-16(27)11-15)10-13-6-7-14-3-2-8-23-18(14)9-13/h2-3,8,12-13,15-16,27H,1,4-7,9-11H2,(H2,22,28)(H,24,25,26)/t13-,15+,16-/m0/s1
• InChIKey: STLNOEKRFVBWOO-IMJJTQAJSA-N
• XLogP: 2.03
• TPSA: 114.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.48
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide?

The IUPAC name of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide (CID 160932588) is 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide is NC(=O)c1cnc(C[C@H]2CCc3cccnc3C2)nc1N[C@@H]1CCC[C@H](O)C1.

What is the InChIKey of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide?

The InChIKey is STLNOEKRFVBWOO-IMJJTQAJSA-N. The full InChI is InChI=1S/C21H27N5O2/c22-20(28)17-12-24-19(26-21(17)25-15-4-1-5-16(27)11-15)10-13-6-7-14-3-2-8-23-18(14)9-13/h2-3,8,12-13,15-16,27H,1,4-7,9-11H2,(H2,22,28)(H,24,25,26)/t13-,15+,16-/m0/s1.

What are the key properties of 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide?

4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[(7S)-5,6,7,8-tetrahydroquinolin-7-yl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 160932588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).