trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide

C31H41N5O3 — CID 171442142

About trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide

trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 171442142) has the molecular formula C31H41N5O3 and a molecular weight of 531.70 g/mol. Its IUPAC name is trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide
• PubChem CID: 171442142
• Molecular Formula: C31H41N5O3
• Molecular Weight: 531.70 g/mol
• Exact Mass: 531.32
• IUPAC Name: trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide
• SMILES: CCC1(CC)CC(=O)N([C@H](c2cccnc2)[C@@H]2[C@@H](C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)C2(C)C)C(N)=N1
• InChI: InChI=1S/C31H41N5O3/c1-7-31(8-2)17-23(37)36(28(32)35-31)26(19-12-11-15-33-18-19)24-25(30(24,5)6)27(38)34-21-16-29(3,4)39-22-14-10-9-13-20(21)22/h9-15,18,21,24-26H,7-8,16-17H2,1-6H3,(H2,32,35)(H,34,38)/t21-,24-,25-,26+/m0/s1
• InChIKey: MTMCLGBFOVODPM-CPPMQADQSA-N
• XLogP: 4.92
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide (CID 171442142) is trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide is CCC1(CC)CC(=O)N([C@H](c2cccnc2)[C@@H]2[C@@H](C(=O)N[C@H]3CC(C)(C)Oc4ccccc43)C2(C)C)C(N)=N1.

What is the InChIKey of trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide?

The InChIKey is MTMCLGBFOVODPM-CPPMQADQSA-N. The full InChI is InChI=1S/C31H41N5O3/c1-7-31(8-2)17-23(37)36(28(32)35-31)26(19-12-11-15-33-18-19)24-25(30(24,5)6)27(38)34-21-16-29(3,4)39-22-14-10-9-13-20(21)22/h9-15,18,21,24-26H,7-8,16-17H2,1-6H3,(H2,32,35)(H,34,38)/t21-,24-,25-,26+/m0/s1.

What are the key properties of trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide?

trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 531.70 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-3-[(S)-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 171442142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).