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

C21H20N4O3 — CID 24929767

IUPAC6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCc2nc(-c3ccccc3)ncc2C1
InChIInChI=1S/C21H20N4O3/c1-28-20-11-18(25(26)27)8-7-16(20)13-24-10-9-19-17(14-24)12-22-21(23-19)15-5-3-2-4-6-15/h2-8,11-12H,9-10,13-14H2,1H3
InChIKeyNZSMVWJHKHPDAK-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.62
Rot. Bonds5

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

6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24929767) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24929767
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cc([N+](=O)[O-])ccc1CN1CCc2nc(-c3ccccc3)ncc2C1
InChIInChI=1S/C21H20N4O3/c1-28-20-11-18(25(26)27)8-7-16(20)13-24-10-9-19-17(14-24)12-22-21(23-19)15-5-3-2-4-6-15/h2-8,11-12H,9-10,13-14H2,1H3
InChIKeyNZSMVWJHKHPDAK-UHFFFAOYSA-N
XLogP3.62
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.62
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-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929203
6-[(2-ethoxyphenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929368
3-methoxy-5-[(2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]benzene-1,2-diol
CID 24930019
2-cyclohexyl-6-[(2-methoxy-5-nitrophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929801
6-[(2,5-diethoxyphenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928738
6-[(2,4-dichlorophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928507
2-(4-chlorophenyl)-6-[[6-(3-nitrophenyl)-2-pyridinyl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915498
4-[6-[(2,5-dimethoxyphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24928812
2-phenyl-6-[(2-phenylpyrimidin-5-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912922
1-[(2-methoxy-4-nitrophenyl)methyl]-4-methylpiperazine
CID 57421477
6-[(3,4-diethoxyphenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24929977
6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909298

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24929767) is 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1cc([N+](=O)[O-])ccc1CN1CCc2nc(-c3ccccc3)ncc2C1.
What is the InChIKey of 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is NZSMVWJHKHPDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-28-20-11-18(25(26)27)8-7-16(20)13-24-10-9-19-17(14-24)12-22-21(23-19)15-5-3-2-4-6-15/h2-8,11-12H,9-10,13-14H2,1H3.
What are the key properties of 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 376.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-4-nitrophenyl)methyl]-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24929767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).