2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine

C21H22ClFN4 — CID 164754266

IUPAC2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine
SMILESCC(Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CCCC1
InChIInChI=1S/C21H22ClFN4/c1-13(14-6-2-3-7-14)24-20-16-8-4-5-9-19(16)26-21(27-20)25-15-10-11-18(23)17(22)12-15/h4-5,8-14H,2-3,6-7H2,1H3,(H2,24,25,26,27)
InChIKeyWOJLQMIFKGHLLG-UHFFFAOYSA-N
MW384.89 g/mol
LogP6.16
Rot. Bonds5

About 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine

2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine (PubChem CID 164754266) has the molecular formula C21H22ClFN4 and a molecular weight of 384.89 g/mol. Its IUPAC name is 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine
PubChem CID164754266
Molecular FormulaC21H22ClFN4
Molecular Weight384.89 g/mol
Exact Mass384.15
IUPAC Name2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine
SMILESCC(Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CCCC1
InChIInChI=1S/C21H22ClFN4/c1-13(14-6-2-3-7-14)24-20-16-8-4-5-9-19(16)26-21(27-20)25-15-10-11-18(23)17(22)12-15/h4-5,8-14H,2-3,6-7H2,1H3,(H2,24,25,26,27)
InChIKeyWOJLQMIFKGHLLG-UHFFFAOYSA-N
XLogP6.16
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine with MolForge

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Related Compounds

8-(azetidin-3-ylmethyl)-2-N-(3-chloro-4-fluorophenyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 142474284
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine
CID 21003823
2-N-(cyclopentylmethyl)-4-N-[(1R)-1-cyclopropylethyl]quinazoline-2,4-diamine
CID 142474384
2-N-(cycloheptylmethyl)-4-N-(1-cyclopropylethyl)quinazoline-2,4-diamine
CID 164754230
4-N-[(1R)-1-cyclopropylpropyl]-2-N-(3,5-difluorophenyl)quinazoline-2,4-diamine
CID 142474368
4-N-(1-cyclopropylpropyl)-2-N-(3,5-difluorophenyl)quinazoline-2,4-diamine
CID 164754253
2-N-(3-chloro-4-fluorophenyl)-4-N-(furan-2-ylmethyl)quinazoline-2,4-diamine
CID 39861440
2-N-phenyl-4-N-propan-2-ylquinazoline-2,4-diamine
CID 91966042
2-chloro-4-[[4-(cyclohexylamino)quinazolin-2-yl]amino]benzonitrile
CID 134115945
8-bromo-2-N-(3-chloro-4-fluorophenyl)-4-N-[(2R)-3,3-dimethylbutan-2-yl]quinazoline-2,4-diamine
CID 135382419
2-N-(4-chlorophenyl)-4-N-phenylquinazoline-2,4-diamine;hydrochloride
CID 67720832
4-N-[(1R)-1-cyclopropylpropyl]-2-N-(3-fluoro-5-methylphenyl)quinazoline-2,4-diamine
CID 161354853

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine (CID 164754266) is 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine is CC(Nc1nc(Nc2ccc(F)c(Cl)c2)nc2ccccc12)C1CCCC1.
What is the InChIKey of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine?
The InChIKey is WOJLQMIFKGHLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4/c1-13(14-6-2-3-7-14)24-20-16-8-4-5-9-19(16)26-21(27-20)25-15-10-11-18(23)17(22)12-15/h4-5,8-14H,2-3,6-7H2,1H3,(H2,24,25,26,27).
What are the key properties of 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine?
2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine has a molecular weight of 384.89 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-fluorophenyl)-4-N-(1-cyclopentylethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 164754266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).