1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea

C27H21ClN6O3 — CID 137438390

IUPAC1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(C)nc(Cl)c4)cc3c2=O)cn1
InChIInChI=1S/C27H21ClN6O3/c1-15-10-17(11-22(28)31-15)19-12-20-25(35)21(33-27(36)32-18-8-9-23(37-2)29-13-18)14-30-26(20)34-24(19)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,30,34,35)(H2,32,33,36)
InChIKeyCYZRFOJSIKAZRG-UHFFFAOYSA-N
MW512.96 g/mol
LogP5.66
Rot. Bonds5

About 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea

1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea (PubChem CID 137438390) has the molecular formula C27H21ClN6O3 and a molecular weight of 512.96 g/mol. Its IUPAC name is 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
PubChem CID137438390
Molecular FormulaC27H21ClN6O3
Molecular Weight512.96 g/mol
Exact Mass512.14
IUPAC Name1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea
SMILESCOc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(C)nc(Cl)c4)cc3c2=O)cn1
InChIInChI=1S/C27H21ClN6O3/c1-15-10-17(11-22(28)31-15)19-12-20-25(35)21(33-27(36)32-18-8-9-23(37-2)29-13-18)14-30-26(20)34-24(19)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,30,34,35)(H2,32,33,36)
InChIKeyCYZRFOJSIKAZRG-UHFFFAOYSA-N
XLogP5.66
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.96
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The IUPAC name of 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea (CID 137438390) is 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The canonical SMILES for 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea is COc1ccc(NC(=O)Nc2c[nH]c3nc(-c4ccccc4)c(-c4cc(C)nc(Cl)c4)cc3c2=O)cn1.
What is the InChIKey of 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
The InChIKey is CYZRFOJSIKAZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN6O3/c1-15-10-17(11-22(28)31-15)19-12-20-25(35)21(33-27(36)32-18-8-9-23(37-2)29-13-18)14-30-26(20)34-24(19)16-6-4-3-5-7-16/h3-14H,1-2H3,(H,30,34,35)(H2,32,33,36).
What are the key properties of 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea?
1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea has a molecular weight of 512.96 g/mol, XLogP of 5.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloro-6-methyl-4-pyridinyl)-4-oxo-7-phenyl-1H-1,8-naphthyridin-3-yl]-3-(6-methoxy-3-pyridinyl)urea is sourced from PubChem (CID 137438390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).