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

C21H22N4O3 — CID 24910659

IUPAC6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCCc1ncc2c(n1)CCN(Cc1ccc(-c3ccccc3[N+](=O)[O-])o1)C2
InChIInChI=1S/C21H22N4O3/c1-2-5-21-22-12-15-13-24(11-10-18(15)23-21)14-16-8-9-20(28-16)17-6-3-4-7-19(17)25(26)27/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3
InChIKeyYQSPJVYJYQKUAP-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.16
Rot. Bonds6

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

6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24910659) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24910659
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCCCc1ncc2c(n1)CCN(Cc1ccc(-c3ccccc3[N+](=O)[O-])o1)C2
InChIInChI=1S/C21H22N4O3/c1-2-5-21-22-12-15-13-24(11-10-18(15)23-21)14-16-8-9-20(28-16)17-6-3-4-7-19(17)25(26)27/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3
InChIKeyYQSPJVYJYQKUAP-UHFFFAOYSA-N
XLogP4.16
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.16
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

2-methyl-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910650
6-[(5-nitrofuran-2-yl)methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24908541
4-[6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24910665
6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910658
6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24912392
2-(furan-2-yl)-6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135942252
6-[[5-(3-nitrophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909298
6-[(2,6-dimethylphenyl)methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24928995
6-(2H-indazol-3-ylmethyl)-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24914838
2-methyl-6-[[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910734
6-[[5-(2-methylphenyl)thiophen-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24915594
6-[(6-chloro-2-methyl-3-pyridinyl)methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916560

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24910659) is 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CCCc1ncc2c(n1)CCN(Cc1ccc(-c3ccccc3[N+](=O)[O-])o1)C2.
What is the InChIKey of 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is YQSPJVYJYQKUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-5-21-22-12-15-13-24(11-10-18(15)23-21)14-16-8-9-20(28-16)17-6-3-4-7-19(17)25(26)27/h3-4,6-9,12H,2,5,10-11,13-14H2,1H3.
What are the key properties of 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 378.43 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24910659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).