N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide

C20H18ClFN4O — CID 71842503

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1ccc2ncnc(N3CCCC3)c2c1
InChIInChI=1S/C20H18ClFN4O/c21-16-9-13(3-5-17(16)22)11-23-20(27)14-4-6-18-15(10-14)19(25-12-24-18)26-7-1-2-8-26/h3-6,9-10,12H,1-2,7-8,11H2,(H,23,27)
InChIKeyVCWAKDCGZUDOBE-UHFFFAOYSA-N
MW384.84 g/mol
LogP3.95
Rot. Bonds4

About N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide (PubChem CID 71842503) has the molecular formula C20H18ClFN4O and a molecular weight of 384.84 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
PubChem CID71842503
Molecular FormulaC20H18ClFN4O
Molecular Weight384.84 g/mol
Exact Mass384.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)c1ccc2ncnc(N3CCCC3)c2c1
InChIInChI=1S/C20H18ClFN4O/c21-16-9-13(3-5-17(16)22)11-23-20(27)14-4-6-18-15(10-14)19(25-12-24-18)26-7-1-2-8-26/h3-6,9-10,12H,1-2,7-8,11H2,(H,23,27)
InChIKeyVCWAKDCGZUDOBE-UHFFFAOYSA-N
XLogP3.95
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide (CID 71842503) is N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)c1ccc2ncnc(N3CCCC3)c2c1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide?
The InChIKey is VCWAKDCGZUDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O/c21-16-9-13(3-5-17(16)22)11-23-20(27)14-4-6-18-15(10-14)19(25-12-24-18)26-7-1-2-8-26/h3-6,9-10,12H,1-2,7-8,11H2,(H,23,27).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide has a molecular weight of 384.84 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-4-pyrrolidin-1-ylquinazoline-6-carboxamide is sourced from PubChem (CID 71842503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).