6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile

C20H22ClN5O — CID 70085549

IUPAC6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile
SMILESCCCC(=O)N1CCc2nc(C#N)nc(NCCc3ccccc3Cl)c2C1
InChIInChI=1S/C20H22ClN5O/c1-2-5-19(27)26-11-9-17-15(13-26)20(25-18(12-22)24-17)23-10-8-14-6-3-4-7-16(14)21/h3-4,6-7H,2,5,8-11,13H2,1H3,(H,23,24,25)
InChIKeyPQIZXBZGUAYAFD-UHFFFAOYSA-N
MW383.88 g/mol
LogP3.34
Rot. Bonds6

About 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile

6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile (PubChem CID 70085549) has the molecular formula C20H22ClN5O and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile
PubChem CID70085549
Molecular FormulaC20H22ClN5O
Molecular Weight383.88 g/mol
Exact Mass383.15
IUPAC Name6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile
SMILESCCCC(=O)N1CCc2nc(C#N)nc(NCCc3ccccc3Cl)c2C1
InChIInChI=1S/C20H22ClN5O/c1-2-5-19(27)26-11-9-17-15(13-26)20(25-18(12-22)24-17)23-10-8-14-6-3-4-7-16(14)21/h3-4,6-7H,2,5,8-11,13H2,1H3,(H,23,24,25)
InChIKeyPQIZXBZGUAYAFD-UHFFFAOYSA-N
XLogP3.34
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile with MolForge

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Related Compounds

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-{[1-(propan-2-yl)piperidin-4-yl]amino}-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 16043321
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[(2,2-dimethylpropyl)amino]-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647635
7-amino-5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647631
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(methylamino)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647632
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(dimethylamino)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647633
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(propan-2-ylamino)-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidin-2-one
CID 23647634
N-[5-chloro-2-[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]phenyl]-4-(4-methylpiperazin-1-yl)butanamide
CID 56970358
4-[2-[[2-(4-chloro-2,5-difluorophenyl)-6-ethylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
CID 59467845
N-[(4-chlorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645260
N-[(3-chlorophenyl)methyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
CID 90645262
1-(4-Methyl-6-phenyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid allylamide
CID 646087
2-[1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]acetamide
CID 24791407

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile (CID 70085549) is 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile is CCCC(=O)N1CCc2nc(C#N)nc(NCCc3ccccc3Cl)c2C1.
What is the InChIKey of 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile?
The InChIKey is PQIZXBZGUAYAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O/c1-2-5-19(27)26-11-9-17-15(13-26)20(25-18(12-22)24-17)23-10-8-14-6-3-4-7-16(14)21/h3-4,6-7H,2,5,8-11,13H2,1H3,(H,23,24,25).
What are the key properties of 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile?
6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile has a molecular weight of 383.88 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-4-[2-(2-chlorophenyl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 70085549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).