7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one

C13H12ClN5O — CID 136921064

IUPAC7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one
SMILESCn1ccc(NCc2nc3cc(Cl)ccc3c(=O)[nH]2)n1
InChIInChI=1S/C13H12ClN5O/c1-19-5-4-11(18-19)15-7-12-16-10-6-8(14)2-3-9(10)13(20)17-12/h2-6H,7H2,1H3,(H,15,18)(H,16,17,20)
InChIKeyHTHWUTDRLCGXTR-UHFFFAOYSA-N
MW289.73 g/mol
LogP1.92
Rot. Bonds3

About 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one

7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one (PubChem CID 136921064) has the molecular formula C13H12ClN5O and a molecular weight of 289.73 g/mol. Its IUPAC name is 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one
PubChem CID136921064
Molecular FormulaC13H12ClN5O
Molecular Weight289.73 g/mol
Exact Mass289.07
IUPAC Name7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one
SMILESCn1ccc(NCc2nc3cc(Cl)ccc3c(=O)[nH]2)n1
InChIInChI=1S/C13H12ClN5O/c1-19-5-4-11(18-19)15-7-12-16-10-6-8(14)2-3-9(10)13(20)17-12/h2-6H,7H2,1H3,(H,15,18)(H,16,17,20)
InChIKeyHTHWUTDRLCGXTR-UHFFFAOYSA-N
XLogP1.92
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.73
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]-3H-quinazolin-4-one
CID 137001388
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283
2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
CID 137000471
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one
CID 136930268
7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136954266
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide
CID 136952206
7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642
7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one
CID 136993685
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one (CID 136921064) is 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one is Cn1ccc(NCc2nc3cc(Cl)ccc3c(=O)[nH]2)n1.
What is the InChIKey of 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one?
The InChIKey is HTHWUTDRLCGXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O/c1-19-5-4-11(18-19)15-7-12-16-10-6-8(14)2-3-9(10)13(20)17-12/h2-6H,7H2,1H3,(H,15,18)(H,16,17,20).
What are the key properties of 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one?
7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one has a molecular weight of 289.73 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136921064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).