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

C21H26N4O3 — CID 24929801

IUPAC2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCc2nc(C3CCCCC3)ncc2C1
InChIInChI=1S/C21H26N4O3/c1-28-20-8-7-18(25(26)27)11-16(20)13-24-10-9-19-17(14-24)12-22-21(23-19)15-5-3-2-4-6-15/h7-8,11-12,15H,2-6,9-10,13-14H2,1H3
InChIKeyUODOVWPSPKBUHF-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.00
Rot. Bonds5

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

2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24929801) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24929801
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1ccc([N+](=O)[O-])cc1CN1CCc2nc(C3CCCCC3)ncc2C1
InChIInChI=1S/C21H26N4O3/c1-28-20-8-7-18(25(26)27)11-16(20)13-24-10-9-19-17(14-24)12-22-21(23-19)15-5-3-2-4-6-15/h7-8,11-12,15H,2-6,9-10,13-14H2,1H3
InChIKeyUODOVWPSPKBUHF-UHFFFAOYSA-N
XLogP4.00
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-[(2-chloro-5-nitrophenyl)methyl]-2-cyclohexyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929213
2-cyclohexyl-6-[(2-fluoro-5-methoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929528
2-cyclohexyl-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915497
6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929767
6-[(2-methoxy-5-nitrophenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-2-thione
CID 24929794
2-cyclohexyl-6-[(5-methoxy-1-methylindol-3-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911549
2-[(2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenol
CID 24929714
2-cyclohexyl-6-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24911297
6-[[2-methoxy-5-(methoxymethyl)phenyl]methyl]-2-(1-methylpiperidin-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 110240636
2-cyclohexyl-6-[(2,6-dimethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929003
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
2-cyclopropyl-6-[(5-nitrothiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908819

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24929801) is 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1ccc([N+](=O)[O-])cc1CN1CCc2nc(C3CCCCC3)ncc2C1.
What is the InChIKey of 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is UODOVWPSPKBUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-28-20-8-7-18(25(26)27)11-16(20)13-24-10-9-19-17(14-24)12-22-21(23-19)15-5-3-2-4-6-15/h7-8,11-12,15H,2-6,9-10,13-14H2,1H3.
What are the key properties of 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 382.46 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24929801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).