2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene

C19H18FN5O — CID 143996516

IUPAC2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.NCc1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=1S/C12H11N5O.C7H7F/c13-4-11-16-10-2-1-7(8-5-14-15-6-8)3-9(10)12(18)17-11;1-6-2-4-7(8)5-3-6/h1-3,5-6H,4,13H2,(H,14,15)(H,16,17,18);2-5H,1H3
InChIKeyKCIMCMSZHRZUKD-UHFFFAOYSA-N
MW351.39 g/mol
LogP2.91
Rot. Bonds2

About 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene

2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene (PubChem CID 143996516) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene
PubChem CID143996516
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.NCc1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIInChI=1S/C12H11N5O.C7H7F/c13-4-11-16-10-2-1-7(8-5-14-15-6-8)3-9(10)12(18)17-11;1-6-2-4-7(8)5-3-6/h1-3,5-6H,4,13H2,(H,14,15)(H,16,17,18);2-5H,1H3
InChIKeyKCIMCMSZHRZUKD-UHFFFAOYSA-N
XLogP2.91
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(chloromethyl)-6-methyl-3H-quinazolin-4-one
CID 135715019
6-fluoro-2-(2-methylpropyl)-3H-quinazolin-4-one
CID 137190135
(6-methyl-4-oxo-3H-quinazolin-2-yl)methyl acetate
CID 135411171
6-fluoro-2-(3-methoxypropyl)-3H-quinazolin-4-one
CID 154775058
4-(4-fluorophenyl)-1H-pyrazole
CID 15376482
2-methyl-6-(1H-pyrazol-4-yl)-1H-quinolin-4-one
CID 50959381
2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 136962197
N,4-dimethyl-6-(1H-pyrazol-4-yl)quinazolin-2-amine
CID 58329313
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[(1R)-1-amino-2-[3-(trifluoromethyl)phenyl]ethyl]-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;bis(2,2,2-trifluoroacetic acid)
CID 136962194
6-phenyl-2-(propoxymethyl)-3H-quinazolin-4-one
CID 135965650
(6-fluoro-4-oxo-3H-quinazolin-2-yl)methyl-(hydroxymethyl)phosphinic acid
CID 135653898

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene?
The IUPAC name of 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene (CID 143996516) is 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene?
The canonical SMILES for 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene is Cc1ccc(F)cc1.NCc1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1.
What is the InChIKey of 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene?
The InChIKey is KCIMCMSZHRZUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O.C7H7F/c13-4-11-16-10-2-1-7(8-5-14-15-6-8)3-9(10)12(18)17-11;1-6-2-4-7(8)5-3-6/h1-3,5-6H,4,13H2,(H,14,15)(H,16,17,18);2-5H,1H3.
What are the key properties of 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene?
2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene has a molecular weight of 351.39 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;1-fluoro-4-methylbenzene is sourced from PubChem (CID 143996516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).