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

C17H17FN4O3 — CID 135919774

IUPAC2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CN(Cc1ccc(F)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C17H17FN4O3/c18-13-4-1-10(7-15(13)22(24)25)8-21-6-5-14-12(9-21)17(23)20-16(19-14)11-2-3-11/h1,4,7,11H,2-3,5-6,8-9H2,(H,19,20,23)
InChIKeyMXCXGIPPJXCPGD-UHFFFAOYSA-N
MW344.35 g/mol
LogP2.25
Rot. Bonds4

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

2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135919774) has the molecular formula C17H17FN4O3 and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135919774
Molecular FormulaC17H17FN4O3
Molecular Weight344.35 g/mol
Exact Mass344.13
IUPAC Name2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CN(Cc1ccc(F)c([N+](=O)[O-])c1)CC2
InChIInChI=1S/C17H17FN4O3/c18-13-4-1-10(7-15(13)22(24)25)8-21-6-5-14-12(9-21)17(23)20-16(19-14)11-2-3-11/h1,4,7,11H,2-3,5-6,8-9H2,(H,19,20,23)
InChIKeyMXCXGIPPJXCPGD-UHFFFAOYSA-N
XLogP2.25
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919455
4-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]benzonitrile
CID 135919834
2-cyclohexyl-6-[(2-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918182
2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918242
2-cyclopropyl-6-[(3,4-diethoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918298
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
2-cyclopropyl-6-[[6-(4-fluorophenyl)-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945652
2-cyclopropyl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944892
6-[(6-chloro-3-pyridinyl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944532
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
2-cyclopropyl-6-(quinolin-3-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135861287
6-[(2-aminopyrimidin-5-yl)methyl]-2-cyclopropyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944972

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135919774) is 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CC2)nc2c1CN(Cc1ccc(F)c([N+](=O)[O-])c1)CC2.
What is the InChIKey of 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MXCXGIPPJXCPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O3/c18-13-4-1-10(7-15(13)22(24)25)8-21-6-5-14-12(9-21)17(23)20-16(19-14)11-2-3-11/h1,4,7,11H,2-3,5-6,8-9H2,(H,19,20,23).
What are the key properties of 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 344.35 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[(4-fluoro-3-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135919774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).