trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

C27H33N5O3 — CID 171442001

About trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (PubChem CID 171442001) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
• PubChem CID: 171442001
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
• SMILES: CCC1(CC)CC(=O)N(C(c2cccnc2)[C@H]2C[C@@H]2C(=O)N[C@H]2CCOc3ccccc32)C(N)=N1
• InChI: InChI=1S/C27H33N5O3/c1-3-27(4-2)15-23(33)32(26(28)31-27)24(17-8-7-12-29-16-17)19-14-20(19)25(34)30-21-11-13-35-22-10-6-5-9-18(21)22/h5-10,12,16,19-21,24H,3-4,11,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t19-,20-,21-,24?/m0/s1
• InChIKey: ZJJBTMSSIHRLTO-HCRAKGJFSA-N
• XLogP: 3.50
• TPSA: 109.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide (CID 171442001) is trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide.

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

The canonical SMILES for trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is CCC1(CC)CC(=O)N(C(c2cccnc2)[C@H]2C[C@@H]2C(=O)N[C@H]2CCOc3ccccc32)C(N)=N1.

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

The InChIKey is ZJJBTMSSIHRLTO-HCRAKGJFSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-3-27(4-2)15-23(33)32(26(28)31-27)24(17-8-7-12-29-16-17)19-14-20(19)25(34)30-21-11-13-35-22-10-6-5-9-18(21)22/h5-10,12,16,19-21,24H,3-4,11,13-15H2,1-2H3,(H2,28,31)(H,30,34)/t19-,20-,21-,24?/m0/s1.

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

trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-[(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-pyridin-3-ylmethyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 171442001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).