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'}

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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).