3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one

C22H18N6O — CID 159320525

IUPAC3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one
SMILES[C-]#[N+]c1c(N)nc(C)nc1NCc1c(-c2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H18N6O/c1-13-26-21(23)19(24-2)22(27-13)25-12-16-18(14-8-4-3-5-9-14)28-17-11-7-6-10-15(17)20(16)29/h3-11H,12H2,1H3,(H,28,29)(H3,23,25,26,27)
InChIKeyUHLSXVCUCYVQNS-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.04
Rot. Bonds4

About 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one

3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one (PubChem CID 159320525) has the molecular formula C22H18N6O and a molecular weight of 382.43 g/mol. Its IUPAC name is 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one
PubChem CID159320525
Molecular FormulaC22H18N6O
Molecular Weight382.43 g/mol
Exact Mass382.15
IUPAC Name3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one
SMILES[C-]#[N+]c1c(N)nc(C)nc1NCc1c(-c2ccccc2)[nH]c2ccccc2c1=O
InChIInChI=1S/C22H18N6O/c1-13-26-21(23)19(24-2)22(27-13)25-12-16-18(14-8-4-3-5-9-14)28-17-11-7-6-10-15(17)20(16)29/h3-11H,12H2,1H3,(H,28,29)(H3,23,25,26,27)
InChIKeyUHLSXVCUCYVQNS-UHFFFAOYSA-N
XLogP4.04
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-2-[(4-methyl-6-phenyl-2-pyrimidinyl)amino]-1H-quinazolin-4-one
CID 135426178
5-[(2-methylphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974957
[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](3-fluorophenyl)methanone
CID 11975201
2-{[2-(Phenylamino)pyrimidin-4-yl]amino}benzamide
CID 23647253
2,4-diamino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-fluoro-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 76285656
6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506065
1-[4-({[4-(2,4-Diamino-6-ethylpyrimidin-5-yl)phenyl]amino}methyl)phenyl]ethan-1-one
CID 11537800
1-(4-{8-[butyl(ethyl)amino]-6-methyl-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-4-yl}-3-methylphenyl)ethan-1-one
CID 24768344
4-[Butyl(ethyl)amino]-8-(4-acetyl-2-methylphenyl)-2-methyl-5,6,7,8-tetrahydropteridin-6-one
CID 24768345
1-(4-{4-[Butyl(ethyl)amino]-2-methyl-5,6,7,8-tetrahydropteridin-8-yl}-3-methylphenyl)ethan-1-one
CID 24768346
N-(2-methylpropyl)-2-[4-[(5-oxo-2-phenyl-7,8-dihydro-6H-pyrido[4,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 72697151
4-Methyl-2-phenylpyrido[2,3-d]pyrimidin-5(8H)-one
CID 5337892

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one?
The IUPAC name of 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one (CID 159320525) is 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one.
What is the SMILES notation for 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one?
The canonical SMILES for 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one is [C-]#[N+]c1c(N)nc(C)nc1NCc1c(-c2ccccc2)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one?
The InChIKey is UHLSXVCUCYVQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O/c1-13-26-21(23)19(24-2)22(27-13)25-12-16-18(14-8-4-3-5-9-14)28-17-11-7-6-10-15(17)20(16)29/h3-11H,12H2,1H3,(H,28,29)(H3,23,25,26,27).
What are the key properties of 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one?
3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one has a molecular weight of 382.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-amino-5-isocyano-2-methylpyrimidin-4-yl)amino]methyl]-2-phenyl-1H-quinolin-4-one is sourced from PubChem (CID 159320525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).