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

C29H33N5O3 — CID 171442060

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

trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 171442060) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 171442060
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• SMILES: CC1(C)CC(=O)N([C@H](c2cccc(C#N)c2)[C@H]2C[C@@H]2C(=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(18-9-7-8-17(12-18)16-30)20-13-21(20)26(36)32-22-14-29(3,4)37-23-11-6-5-10-19(22)23/h5-12,20-22,25H,13-15H2,1-4H3,(H2,31,33)(H,32,36)/t20-,21-,22-,25+/m0/s1
• InChIKey: XPAJOMUVWNEJSN-DEJKCJRPSA-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 trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 171442060) is trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CC1(C)CC(=O)N([C@H](c2cccc(C#N)c2)[C@H]2C[C@@H]2C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)C(N)=N1.

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

The InChIKey is XPAJOMUVWNEJSN-DEJKCJRPSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-28(2)15-24(35)34(27(31)33-28)25(18-9-7-8-17(12-18)16-30)20-13-21(20)26(36)32-22-14-29(3,4)37-23-11-6-5-10-19(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 trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-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 trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-(3-cyanophenyl)methyl]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171442060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).