[2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite

C24H21Cl2N5O4 — CID 91494937

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite
SMILESCC(Nc1nc2c(c(=O)n1OCl)CN(C(=O)COc1ccc(C#N)cc1)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2N5O4/c1-15(17-4-6-18(25)7-5-17)28-24-29-21-10-11-30(13-20(21)23(33)31(24)35-26)22(32)14-34-19-8-2-16(12-27)3-9-19/h2-9,15H,10-11,13-14H2,1H3,(H,28,29)
InChIKeyDRXUYLLNVORVIC-UHFFFAOYSA-N
MW514.37 g/mol
LogP3.49
Rot. Bonds7

About [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite

[2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite (PubChem CID 91494937) has the molecular formula C24H21Cl2N5O4 and a molecular weight of 514.37 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite
PubChem CID91494937
Molecular FormulaC24H21Cl2N5O4
Molecular Weight514.37 g/mol
Exact Mass513.10
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite
SMILESCC(Nc1nc2c(c(=O)n1OCl)CN(C(=O)COc1ccc(C#N)cc1)CC2)c1ccc(Cl)cc1
InChIInChI=1S/C24H21Cl2N5O4/c1-15(17-4-6-18(25)7-5-17)28-24-29-21-10-11-30(13-20(21)23(33)31(24)35-26)22(32)14-34-19-8-2-16(12-27)3-9-19/h2-9,15H,10-11,13-14H2,1H3,(H,28,29)
InChIKeyDRXUYLLNVORVIC-UHFFFAOYSA-N
XLogP3.49
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-chlorobenzoyl)-2-[1-(4-chlorophenyl)ethylamino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66689706
6-[2-(4-chlorophenoxy)acetyl]-3-methoxy-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91012107
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
CID 9109359
4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 51091678
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[4-(4-cyanophenyl)phenoxy]acetamide
CID 7671146
(3R)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 94498307
6-(4-chlorobenzoyl)-3-(dimethylamino)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride
CID 127024235
3-methoxy-6-[2-(4-methylphenoxy)acetyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 91404695
tert-butyl 3-ethoxy-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66685418
2-[[1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 66686127

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite (CID 91494937) is [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite is CC(Nc1nc2c(c(=O)n1OCl)CN(C(=O)COc1ccc(C#N)cc1)CC2)c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite?
The InChIKey is DRXUYLLNVORVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O4/c1-15(17-4-6-18(25)7-5-17)28-24-29-21-10-11-30(13-20(21)23(33)31(24)35-26)22(32)14-34-19-8-2-16(12-27)3-9-19/h2-9,15H,10-11,13-14H2,1H3,(H,28,29).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite?
[2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite has a molecular weight of 514.37 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-6-[2-(4-cyanophenoxy)acetyl]-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-3-yl] hypochlorite is sourced from PubChem (CID 91494937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).