N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide

C27H31ClN4O3 — CID 166935413

About N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide

N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide (PubChem CID 166935413) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
• PubChem CID: 166935413
• Molecular Formula: C27H31ClN4O3
• Molecular Weight: 495.02 g/mol
• Exact Mass: 494.21
• IUPAC Name: N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide
• SMILES: C[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C4Cc5ccccc5C4)c3Cl)N=C2N)CCO1
• InChI: InChI=1S/C27H31ClN4O3/c1-16-12-20(10-11-35-16)32-23(33)15-27(2,31-26(32)29)21-8-5-9-22(24(21)28)30-25(34)19-13-17-6-3-4-7-18(17)14-19/h3-9,16,19-20H,10-15H2,1-2H3,(H2,29,31)(H,30,34)/t16-,20-,27+/m1/s1
• InChIKey: BHWLBDBCNNZPOT-WTVARKITSA-N
• XLogP: 4.02
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.02
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide?

The IUPAC name of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide (CID 166935413) is N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide.

What is the SMILES notation for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide?

The canonical SMILES for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide is C[C@@H]1C[C@H](N2C(=O)C[C@@](C)(c3cccc(NC(=O)C4Cc5ccccc5C4)c3Cl)N=C2N)CCO1.

What is the InChIKey of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide?

The InChIKey is BHWLBDBCNNZPOT-WTVARKITSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-16-12-20(10-11-35-16)32-23(33)15-27(2,31-26(32)29)21-8-5-9-22(24(21)28)30-25(34)19-13-17-6-3-4-7-18(17)14-19/h3-9,16,19-20H,10-15H2,1-2H3,(H2,29,31)(H,30,34)/t16-,20-,27+/m1/s1.

What are the key properties of N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide?

N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide has a molecular weight of 495.02 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4S)-2-amino-4-methyl-1-[(2R,4R)-2-methyloxan-4-yl]-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-2,3-dihydro-1H-indene-2-carboxamide is sourced from PubChem (CID 166935413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).