2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine

C18H17ClF2N4O — CID 142342889

IUPAC2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine
SMILESCNc1ccc2ncnc(Nc3ccc(F)c(C)c3)c2c1.O=CC(F)Cl
InChIInChI=1S/C16H15FN4.C2H2ClFO/c1-10-7-12(3-5-14(10)17)21-16-13-8-11(18-2)4-6-15(13)19-9-20-16;3-2(4)1-5/h3-9,18H,1-2H3,(H,19,20,21);1-2H
InChIKeyZSTQCZVVPYEONL-UHFFFAOYSA-N
MW378.81 g/mol
LogP4.58
Rot. Bonds4

About 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine

2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine (PubChem CID 142342889) has the molecular formula C18H17ClF2N4O and a molecular weight of 378.81 g/mol. Its IUPAC name is 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine.

Molecular Properties

Compound Name2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine
PubChem CID142342889
Molecular FormulaC18H17ClF2N4O
Molecular Weight378.81 g/mol
Exact Mass378.11
IUPAC Name2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine
SMILESCNc1ccc2ncnc(Nc3ccc(F)c(C)c3)c2c1.O=CC(F)Cl
InChIInChI=1S/C16H15FN4.C2H2ClFO/c1-10-7-12(3-5-14(10)17)21-16-13-8-11(18-2)4-6-15(13)19-9-20-16;3-2(4)1-5/h3-9,18H,1-2H3,(H,19,20,21);1-2H
InChIKeyZSTQCZVVPYEONL-UHFFFAOYSA-N
XLogP4.58
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.81
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine
CID 142342890
N-(4-fluoro-3-methylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine;hydrochloride
CID 22460838
4-N-(4-fluoro-3-methylphenyl)quinazoline-4,7-diamine
CID 65336890
4-N-(4-fluoro-3-methylphenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80824944
N-[4-(3,4-difluoroanilino)quinazolin-6-yl]-2-(methylamino)acetamide
CID 19365861
N-[2-chloro-5-[4-(4-fluoro-3-methylanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide
CID 164978282
4-(4-fluoro-3-methylanilino)-6-methoxyquinazolin-7-ol
CID 137185960
N-(4-fluoro-3-methylphenyl)-7-methoxy-6-(2-methylpropoxy)quinazolin-4-amine
CID 165053338
N-(3-chloro-4-fluorophenyl)-6-[4-chloro-3-(methylamino)phenyl]quinazolin-4-amine;formaldehyde
CID 142344379
4-(dimethylamino)-N-[4-(4-fluoro-3-methylanilino)pyrido[3,4-d]pyrimidin-6-yl]but-2-enamide
CID 91280354
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;hydrochloride
CID 21217673

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine?
The IUPAC name of 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine (CID 142342889) is 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine.
What is the SMILES notation for 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine?
The canonical SMILES for 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine is CNc1ccc2ncnc(Nc3ccc(F)c(C)c3)c2c1.O=CC(F)Cl.
What is the InChIKey of 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine?
The InChIKey is ZSTQCZVVPYEONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4.C2H2ClFO/c1-10-7-12(3-5-14(10)17)21-16-13-8-11(18-2)4-6-15(13)19-9-20-16;3-2(4)1-5/h3-9,18H,1-2H3,(H,19,20,21);1-2H.
What are the key properties of 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine?
2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine has a molecular weight of 378.81 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoroacetaldehyde;4-N-(4-fluoro-3-methylphenyl)-6-N-methylquinazoline-4,6-diamine is sourced from PubChem (CID 142342889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).