2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

C29H33N5O3 — CID 164864899

About 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide

2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 164864899) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 164864899
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• SMILES: CC1(C)CC(=O)N([C@H](c2ccc(C#N)cc2)C2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C(N)=N1
• InChI: InChI=1S/C29H33N5O3/c1-28(2)15-24(35)34(27(31)33-28)25(18-11-9-17(16-30)10-12-18)20-13-21(20)26(36)32-22-14-29(3,4)37-23-8-6-5-7-19(22)23/h5-12,20-22,25H,13-15H2,1-4H3,(H2,31,33)(H,32,36)/t20?,21?,22-,25+/m0/s1
• InChIKey: VVWNHAUPVGWLJB-BBLPBDBVSA-N
• XLogP: 3.98
• TPSA: 120.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 164864899) is 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CC1(C)CC(=O)N([C@H](c2ccc(C#N)cc2)C2CC2C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C(N)=N1.

What is the InChIKey of 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The InChIKey is VVWNHAUPVGWLJB-BBLPBDBVSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-28(2)15-24(35)34(27(31)33-28)25(18-11-9-17(16-30)10-12-18)20-13-21(20)26(36)32-22-14-29(3,4)37-23-8-6-5-7-19(22)23/h5-12,20-22,25H,13-15H2,1-4H3,(H2,31,33)(H,32,36)/t20?,21?,22-,25+/m0/s1.

What are the key properties of 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(4-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 164864899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).