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

C29H37N5O3 — CID 171442197

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

trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 171442197) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-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)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 171442197
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide
• SMILES: CC(C)C1(C)C[C@H](NC(=O)[C@H]2C[C@@H]2[C@@H](c2cccnc2)N2C(=O)CC(C)(C)N=C2N)c2ccccc2O1
• InChI: InChI=1S/C29H37N5O3/c1-17(2)29(5)14-22(19-10-6-7-11-23(19)37-29)32-26(36)21-13-20(21)25(18-9-8-12-31-16-18)34-24(35)15-28(3,4)33-27(34)30/h6-12,16-17,20-22,25H,13-15H2,1-5H3,(H2,30,33)(H,32,36)/t20-,21-,22-,25+,29?/m0/s1
• InChIKey: YRDOFTMARZJINY-KTOKQNAJSA-N
• XLogP: 4.14
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.14
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)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-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)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide (CID 171442197) is trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-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)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-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)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is CC(C)C1(C)C[C@H](NC(=O)[C@H]2C[C@@H]2[C@@H](c2cccnc2)N2C(=O)CC(C)(C)N=C2N)c2ccccc2O1.

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

The InChIKey is YRDOFTMARZJINY-KTOKQNAJSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-17(2)29(5)14-22(19-10-6-7-11-23(19)37-29)32-26(36)21-13-20(21)25(18-9-8-12-31-16-18)34-24(35)15-28(3,4)33-27(34)30/h6-12,16-17,20-22,25H,13-15H2,1-5H3,(H2,30,33)(H,32,36)/t20-,21-,22-,25+,29?/m0/s1.

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

trans-(1S,2S)-2-[(S)-(2-amino-4,4-dimethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.14, 6 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)-pyridin-3-ylmethyl]-N-[(4S)-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171442197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).