6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H18N4O3S — CID 135920018

IUPAC6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O3S/c1-12-4-5-13(9-16(12)23(25)26)10-22-7-6-15-14(11-22)19(24)21-18(20-15)17-3-2-8-27-17/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21,24)
InChIKeyQFPLYFGOVWNLDS-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.27
Rot. Bonds4

About 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135920018) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135920018
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N4O3S/c1-12-4-5-13(9-16(12)23(25)26)10-22-7-6-15-14(11-22)19(24)21-18(20-15)17-3-2-8-27-17/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21,24)
InChIKeyQFPLYFGOVWNLDS-UHFFFAOYSA-N
XLogP3.27
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
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-[(4-chloro-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919460
6-[(4-methoxy-3-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919162
6-[(4-fluorophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919819
6-[(5-methyl-3-pyridinyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947850
6-[(2,6-dimethylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917365
N-[4-[(4-oxo-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]phenyl]acetamide
CID 135919320
6-[(2-chloro-6-methylphenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917625
6-[[6-(furan-2-yl)-3-pyridinyl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945357
2-thiophen-2-yl-6-[(2,4,5-trimethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916845
6-[[5-(4-methylphenyl)thiophen-2-yl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943258
6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945657
6-[(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944997

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135920018) is 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1ccc(CN2CCc3nc(-c4cccs4)[nH]c(=O)c3C2)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is QFPLYFGOVWNLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-4-5-13(9-16(12)23(25)26)10-22-7-6-15-14(11-22)19(24)21-18(20-15)17-3-2-8-27-17/h2-5,8-9H,6-7,10-11H2,1H3,(H,20,21,24).
What are the key properties of 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 382.45 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-3-nitrophenyl)methyl]-2-thiophen-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135920018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).