2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine

C21H16ClN3O — CID 87480931

IUPAC2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine
SMILESClc1nc(NCc2ccc(Oc3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C21H16ClN3O/c22-21-24-19-9-5-4-8-18(19)20(25-21)23-14-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24,25)
InChIKeyHANFQQULYKMZCC-UHFFFAOYSA-N
MW361.83 g/mol
LogP5.69
Rot. Bonds5

About 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine

2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine (PubChem CID 87480931) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine
PubChem CID87480931
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine
SMILESClc1nc(NCc2ccc(Oc3ccccc3)cc2)c2ccccc2n1
InChIInChI=1S/C21H16ClN3O/c22-21-24-19-9-5-4-8-18(19)20(25-21)23-14-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24,25)
InChIKeyHANFQQULYKMZCC-UHFFFAOYSA-N
XLogP5.69
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine (CID 87480931) is 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine is Clc1nc(NCc2ccc(Oc3ccccc3)cc2)c2ccccc2n1.
What is the InChIKey of 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine?
The InChIKey is HANFQQULYKMZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O/c22-21-24-19-9-5-4-8-18(19)20(25-21)23-14-15-10-12-17(13-11-15)26-16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24,25).
What are the key properties of 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine?
2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine has a molecular weight of 361.83 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-phenoxyphenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 87480931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).