6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C20H23ClN4O2 — CID 24929213

IUPAC6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCc3nc(C4CCCCC4)ncc3C2)c1
InChIInChI=1S/C20H23ClN4O2/c21-18-7-6-17(25(26)27)10-15(18)12-24-9-8-19-16(13-24)11-22-20(23-19)14-4-2-1-3-5-14/h6-7,10-11,14H,1-5,8-9,12-13H2
InChIKeyZGFKAEABNOAPEK-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.64
Rot. Bonds4

About 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24929213) has the molecular formula C20H23ClN4O2 and a molecular weight of 386.88 g/mol. Its IUPAC name is 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24929213
Molecular FormulaC20H23ClN4O2
Molecular Weight386.88 g/mol
Exact Mass386.15
IUPAC Name6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESO=[N+]([O-])c1ccc(Cl)c(CN2CCc3nc(C4CCCCC4)ncc3C2)c1
InChIInChI=1S/C20H23ClN4O2/c21-18-7-6-17(25(26)27)10-15(18)12-24-9-8-19-16(13-24)11-22-20(23-19)14-4-2-1-3-5-14/h6-7,10-11,14H,1-5,8-9,12-13H2
InChIKeyZGFKAEABNOAPEK-UHFFFAOYSA-N
XLogP4.64
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929801
6-[(2-chloro-5-nitrophenyl)methyl]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929203
2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915497
6-[(2-chloro-8-methylquinolin-3-yl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912305
6,8-dichloro-3-[(2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24909470
2-cyclopropyl-6-[(5-nitrothiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908819
2-cyclohexyl-6-[(2-fluoro-5-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929528
2-cyclohexyl-6-[[4-(trifluoromethyl)-3-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24917302
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929927
2-cyclohexyl-6-[(2,6-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929003
2-cyclohexyl-6-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911297

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24929213) is 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is O=[N+]([O-])c1ccc(Cl)c(CN2CCc3nc(C4CCCCC4)ncc3C2)c1.
What is the InChIKey of 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is ZGFKAEABNOAPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2/c21-18-7-6-17(25(26)27)10-15(18)12-24-9-8-19-16(13-24)11-22-20(23-19)14-4-2-1-3-5-14/h6-7,10-11,14H,1-5,8-9,12-13H2.
What are the key properties of 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 386.88 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24929213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).