2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine

C19H16Cl2FN5 — CID 151745087

IUPAC2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine
SMILESCN(C)NCC#Cc1ccc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C19H16Cl2FN5/c1-27(2)23-9-3-4-12-5-8-17-14(10-12)18(26-19(21)25-17)24-13-6-7-16(22)15(20)11-13/h5-8,10-11,23H,9H2,1-2H3,(H,24,25,26)
InChIKeyRNIQNYOOBYGEQB-UHFFFAOYSA-N
MW404.28 g/mol
LogP4.24
Rot. Bonds4

About 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine

2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine (PubChem CID 151745087) has the molecular formula C19H16Cl2FN5 and a molecular weight of 404.28 g/mol. Its IUPAC name is 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine
PubChem CID151745087
Molecular FormulaC19H16Cl2FN5
Molecular Weight404.28 g/mol
Exact Mass403.08
IUPAC Name2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine
SMILESCN(C)NCC#Cc1ccc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)c2c1
InChIInChI=1S/C19H16Cl2FN5/c1-27(2)23-9-3-4-12-5-8-17-14(10-12)18(26-19(21)25-17)24-13-6-7-16(22)15(20)11-13/h5-8,10-11,23H,9H2,1-2H3,(H,24,25,26)
InChIKeyRNIQNYOOBYGEQB-UHFFFAOYSA-N
XLogP4.24
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.28
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]-4-(dimethylamino)but-2-enamide
CID 78110585
N-[3-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]prop-2-ynyl]prop-2-ynamide
CID 71556124
2-chloro-N-(3-chloro-4-fluorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 82066013
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(trifluoromethyl)quinazolin-4-amine
CID 21003580
6-bromo-2-chloro-N-(3-chloro-4-fluorophenyl)-8-methylquinazolin-4-amine
CID 137442753
2,5-dichloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine
CID 79632577
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinazolin-4-amine
CID 21003823
N-(3-chloro-4-fluorophenyl)-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 35475136
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
N-(3-chloro-4-fluorophenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430592
N-(3-chloro-4-fluorophenyl)-6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-amine
CID 19077498
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-yn-1-ol
CID 67504239

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine?
The IUPAC name of 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine (CID 151745087) is 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine.
What is the SMILES notation for 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine?
The canonical SMILES for 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine is CN(C)NCC#Cc1ccc2nc(Cl)nc(Nc3ccc(F)c(Cl)c3)c2c1.
What is the InChIKey of 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine?
The InChIKey is RNIQNYOOBYGEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FN5/c1-27(2)23-9-3-4-12-5-8-17-14(10-12)18(26-19(21)25-17)24-13-6-7-16(22)15(20)11-13/h5-8,10-11,23H,9H2,1-2H3,(H,24,25,26).
What are the key properties of 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine?
2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine has a molecular weight of 404.28 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-chloro-4-fluorophenyl)-6-[3-(2,2-dimethylhydrazinyl)prop-1-ynyl]quinazolin-4-amine is sourced from PubChem (CID 151745087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).