N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide

About N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide

N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 166935479) has the molecular formula C26H26Cl2N4O3 and a molecular weight of 513.43 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

Compound Name	N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide
PubChem CID	166935479
Molecular Formula	C26H26Cl2N4O3
Molecular Weight	513.43 g/mol
Exact Mass	512.14
IUPAC Name	N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide
SMILES	C[C@@]1(c2cccc(NC(=O)C34CC(Cl)(C3)C4)c2Cl)CC(=O)N([C@@H]2CCOc3ccccc32)C(N)=N1
InChI	InChI=1S/C26H26Cl2N4O3/c1-24(16-6-4-7-17(21(16)27)30-22(34)25-12-26(28,13-25)14-25)11-20(33)32(23(29)31-24)18-9-10-35-19-8-3-2-5-15(18)19/h2-8,18H,9-14H2,1H3,(H2,29,31)(H,30,34)/t18-,24+,25?,26?/m1/s1
InChIKey	NYRFZKGCUDELBL-NJHUVSBTSA-N
XLogP	4.73
TPSA	97.02 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide (CID 166935479) is N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide is C[C@@]1(c2cccc(NC(=O)C34CC(Cl)(C3)C4)c2Cl)CC(=O)N([C@@H]2CCOc3ccccc32)C(N)=N1.

What is the InChIKey of N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is NYRFZKGCUDELBL-NJHUVSBTSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3/c1-24(16-6-4-7-17(21(16)27)30-22(34)25-12-26(28,13-25)14-25)11-20(33)32(23(29)31-24)18-9-10-35-19-8-3-2-5-15(18)19/h2-8,18H,9-14H2,1H3,(H2,29,31)(H,30,34)/t18-,24+,25?,26?/m1/s1.

What are the key properties of N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide?

N-[3-[(4S)-2-amino-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 513.43 g/mol, XLogP of 4.73, 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-1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-4-methyl-6-oxo-5H-pyrimidin-4-yl]-2-chlorophenyl]-3-chlorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 166935479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).