4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide

C20H21FN4O — CID 53020411

IUPAC4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide
SMILESCC(C)CCNC(=O)c1nc(Nc2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C20H21FN4O/c1-13(2)11-12-22-20(26)19-24-17-6-4-3-5-16(17)18(25-19)23-15-9-7-14(21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyKFMSBHCMQPWDEO-UHFFFAOYSA-N
MW352.41 g/mol
LogP4.29
Rot. Bonds6

About 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide

4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide (PubChem CID 53020411) has the molecular formula C20H21FN4O and a molecular weight of 352.41 g/mol. Its IUPAC name is 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide
PubChem CID53020411
Molecular FormulaC20H21FN4O
Molecular Weight352.41 g/mol
Exact Mass352.17
IUPAC Name4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide
SMILESCC(C)CCNC(=O)c1nc(Nc2ccc(F)cc2)c2ccccc2n1
InChIInChI=1S/C20H21FN4O/c1-13(2)11-12-22-20(26)19-24-17-6-4-3-5-16(17)18(25-19)23-15-9-7-14(21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24,25)
InChIKeyKFMSBHCMQPWDEO-UHFFFAOYSA-N
XLogP4.29
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide?
The IUPAC name of 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide (CID 53020411) is 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide.
What is the SMILES notation for 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide?
The canonical SMILES for 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide is CC(C)CCNC(=O)c1nc(Nc2ccc(F)cc2)c2ccccc2n1.
What is the InChIKey of 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide?
The InChIKey is KFMSBHCMQPWDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O/c1-13(2)11-12-22-20(26)19-24-17-6-4-3-5-16(17)18(25-19)23-15-9-7-14(21)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,22,26)(H,23,24,25).
What are the key properties of 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide?
4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide has a molecular weight of 352.41 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoroanilino)-N-(3-methylbutyl)quinazoline-2-carboxamide is sourced from PubChem (CID 53020411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).