2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one

C22H23N5O — CID 137268445

IUPAC2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one
SMILESCc1ccccc1-n1nc(C)c(CN(C)c2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C22H23N5O/c1-14-9-5-8-12-20(14)27-16(3)18(15(2)25-27)13-26(4)22-23-19-11-7-6-10-17(19)21(28)24-22/h5-12H,13H2,1-4H3,(H,23,24,28)
InChIKeyOTJZMUZDPONUBC-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.67
Rot. Bonds4

About 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one

2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one (PubChem CID 137268445) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one
PubChem CID137268445
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one
SMILESCc1ccccc1-n1nc(C)c(CN(C)c2nc3ccccc3c(=O)[nH]2)c1C
InChIInChI=1S/C22H23N5O/c1-14-9-5-8-12-20(14)27-16(3)18(15(2)25-27)13-26(4)22-23-19-11-7-6-10-17(19)21(28)24-22/h5-12H,13H2,1-4H3,(H,23,24,28)
InChIKeyOTJZMUZDPONUBC-UHFFFAOYSA-N
XLogP3.67
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]propan-1-ol
CID 110903453
(3S,5S)-3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-5-methyloxolan-2-one
CID 95898582
(2R)-2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
CID 119304754
(2S)-2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpropanamide
CID 119304736
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-3H-quinazolin-4-one
CID 136816752
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methyl-1-quinolin-5-ylmethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670388
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N,2-dimethyl-3-(methylamino)propanamide
CID 119751313
2-amino-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylpentanamide
CID 119304756
N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]-N-methylmorpholine-2-carboxamide;hydrochloride
CID 119751324
2-(4-bromophenyl)-N-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]quinoline-4-carboxamide
CID 44760121
2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]-3H-quinazolin-4-one
CID 137264486
2-[3-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-2-oxoazepan-1-yl]acetic acid
CID 154746591

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one?
The IUPAC name of 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one (CID 137268445) is 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one is Cc1ccccc1-n1nc(C)c(CN(C)c2nc3ccccc3c(=O)[nH]2)c1C.
What is the InChIKey of 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one?
The InChIKey is OTJZMUZDPONUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-14-9-5-8-12-20(14)27-16(3)18(15(2)25-27)13-26(4)22-23-19-11-7-6-10-17(19)21(28)24-22/h5-12H,13H2,1-4H3,(H,23,24,28).
What are the key properties of 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one?
2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one has a molecular weight of 373.46 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 137268445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).