1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

C27H25ClN6O2 — CID 162102553

IUPAC1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)CCc3cnn(C)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C27H25ClN6O2/c1-16-25(17(2)36-33-16)20-8-9-23-22(12-20)26(29-13-18-5-4-6-21(28)11-18)32-27(31-23)24(35)10-7-19-14-30-34(3)15-19/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,29,31,32)
InChIKeyZFBRWUFVFVYDLG-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.72
Rot. Bonds8

About 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one

1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (PubChem CID 162102553) has the molecular formula C27H25ClN6O2 and a molecular weight of 500.99 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
PubChem CID162102553
Molecular FormulaC27H25ClN6O2
Molecular Weight500.99 g/mol
Exact Mass500.17
IUPAC Name1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
SMILESCc1noc(C)c1-c1ccc2nc(C(=O)CCc3cnn(C)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIInChI=1S/C27H25ClN6O2/c1-16-25(17(2)36-33-16)20-8-9-23-22(12-20)26(29-13-18-5-4-6-21(28)11-18)32-27(31-23)24(35)10-7-19-14-30-34(3)15-19/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,29,31,32)
InChIKeyZFBRWUFVFVYDLG-UHFFFAOYSA-N
XLogP5.72
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one (CID 162102553) is 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is Cc1noc(C)c1-c1ccc2nc(C(=O)CCc3cnn(C)c3)nc(NCc3cccc(Cl)c3)c2c1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
The InChIKey is ZFBRWUFVFVYDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O2/c1-16-25(17(2)36-33-16)20-8-9-23-22(12-20)26(29-13-18-5-4-6-21(28)11-18)32-27(31-23)24(35)10-7-19-14-30-34(3)15-19/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,29,31,32).
What are the key properties of 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one?
1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one has a molecular weight of 500.99 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)quinazolin-2-yl]-3-(1-methylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 162102553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).