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

C19H17ClN4O3S — CID 24912392

IUPAC6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)CCN(Cc1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)C2
InChIInChI=1S/C19H17ClN4O3S/c1-28-19-21-9-12-10-23(7-6-16(12)22-19)11-14-3-5-18(27-14)15-4-2-13(20)8-17(15)24(25)26/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyYNYIOYYCUCHIKB-UHFFFAOYSA-N
MW416.89 g/mol
LogP4.58
Rot. Bonds5

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

6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24912392) has the molecular formula C19H17ClN4O3S and a molecular weight of 416.89 g/mol. Its IUPAC name is 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID24912392
Molecular FormulaC19H17ClN4O3S
Molecular Weight416.89 g/mol
Exact Mass416.07
IUPAC Name6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCSc1ncc2c(n1)CCN(Cc1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)C2
InChIInChI=1S/C19H17ClN4O3S/c1-28-19-21-9-12-10-23(7-6-16(12)22-19)11-14-3-5-18(27-14)15-4-2-13(20)8-17(15)24(25)26/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyYNYIOYYCUCHIKB-UHFFFAOYSA-N
XLogP4.58
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-nitrophenyl)furan-2-yl]methyl]-2-propyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910659
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-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943915
4-[6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
CID 24909993
6-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-2-(furan-2-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910914
6-[[5-(2,5-dichlorophenyl)furan-2-yl]methyl]-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24910915
[5-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]furan-2-yl]methyl acetate
CID 24908615
6-[(2,6-dichloro-3-pyridinyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24916718
6-[[5-(2,4-dichlorophenyl)furan-2-yl]methyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 24909986
2-amino-6-chloro-3-[(2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]chromen-4-one
CID 24909956

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24912392) is 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CSc1ncc2c(n1)CCN(Cc1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)C2.
What is the InChIKey of 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is YNYIOYYCUCHIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3S/c1-28-19-21-9-12-10-23(7-6-16(12)22-19)11-14-3-5-18(27-14)15-4-2-13(20)8-17(15)24(25)26/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 416.89 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24912392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).