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

C15H18N4O4 — CID 135860895

IUPAC6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc([N+](=O)[O-])o1)CC2
InChIInChI=1S/C15H18N4O4/c1-9(2)14-16-12-5-6-18(8-11(12)15(20)17-14)7-10-3-4-13(23-10)19(21)22/h3-4,9H,5-8H2,1-2H3,(H,16,17,20)
InChIKeyHFMJJNJORASKPN-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.95
Rot. Bonds4

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

6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135860895) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135860895
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc([N+](=O)[O-])o1)CC2
InChIInChI=1S/C15H18N4O4/c1-9(2)14-16-12-5-6-18(8-11(12)15(20)17-14)7-10-3-4-13(23-10)19(21)22/h3-4,9H,5-8H2,1-2H3,(H,16,17,20)
InChIKeyHFMJJNJORASKPN-UHFFFAOYSA-N
XLogP1.95
TPSA105.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.95
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-[(5-phenylfuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135943361
6-[(4-nitro-1H-indol-3-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946300
2-[(4-oxo-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135917648
2-propan-2-yl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944880
6-(1,3-oxazol-2-ylmethyl)-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944800
6-[[5-(hydroxymethyl)furan-2-yl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135860994
6-[(5-methyl-1H-imidazol-4-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862592
6-[(1-methylimidazol-4-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944760
6-[(3-fluoro-4-methylphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918965
6-[(2,4-dimethoxyphenyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917028
6-[(4-methoxy-3-pyridinyl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945140
6-[[5-(4-nitrophenyl)furan-2-yl]methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862138

Frequently Asked Questions

What is the IUPAC name of 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135860895) is 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc([N+](=O)[O-])o1)CC2.
What is the InChIKey of 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is HFMJJNJORASKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-9(2)14-16-12-5-6-18(8-11(12)15(20)17-14)7-10-3-4-13(23-10)19(21)22/h3-4,9H,5-8H2,1-2H3,(H,16,17,20).
What are the key properties of 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 318.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-nitrofuran-2-yl)methyl]-2-propan-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135860895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).