4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide

C21H18ClFN6O2 — CID 175958326

IUPAC4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide
SMILESCN(C)c1nc(=O)n(-c2cccc(-c3cn(C)nc3C(N)=O)c2F)c2cc(Cl)ccc12
InChIInChI=1S/C21H18ClFN6O2/c1-27(2)20-13-8-7-11(22)9-16(13)29(21(31)25-20)15-6-4-5-12(17(15)23)14-10-28(3)26-18(14)19(24)30/h4-10H,1-3H3,(H2,24,30)
InChIKeyYJXXSMFFZNCXDA-UHFFFAOYSA-N
MW440.87 g/mol
LogP2.74
Rot. Bonds4

About 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide

4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 175958326) has the molecular formula C21H18ClFN6O2 and a molecular weight of 440.87 g/mol. Its IUPAC name is 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide
PubChem CID175958326
Molecular FormulaC21H18ClFN6O2
Molecular Weight440.87 g/mol
Exact Mass440.12
IUPAC Name4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide
SMILESCN(C)c1nc(=O)n(-c2cccc(-c3cn(C)nc3C(N)=O)c2F)c2cc(Cl)ccc12
InChIInChI=1S/C21H18ClFN6O2/c1-27(2)20-13-8-7-11(22)9-16(13)29(21(31)25-20)15-6-4-5-12(17(15)23)14-10-28(3)26-18(14)19(24)30/h4-10H,1-3H3,(H2,24,30)
InChIKeyYJXXSMFFZNCXDA-UHFFFAOYSA-N
XLogP2.74
TPSA99.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide (CID 175958326) is 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide is CN(C)c1nc(=O)n(-c2cccc(-c3cn(C)nc3C(N)=O)c2F)c2cc(Cl)ccc12.
What is the InChIKey of 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is YJXXSMFFZNCXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O2/c1-27(2)20-13-8-7-11(22)9-16(13)29(21(31)25-20)15-6-4-5-12(17(15)23)14-10-28(3)26-18(14)19(24)30/h4-10H,1-3H3,(H2,24,30).
What are the key properties of 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide?
4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 440.87 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-chloro-4-(dimethylamino)-2-oxoquinazolin-1-yl]-2-fluorophenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 175958326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).