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

C14H14FN5O3 — CID 135917873

IUPAC2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1cc([N+](=O)[O-])ccc1F)CC2
InChIInChI=1S/C14H14FN5O3/c15-11-2-1-9(20(22)23)5-8(11)6-19-4-3-12-10(7-19)13(21)18-14(16)17-12/h1-2,5H,3-4,6-7H2,(H3,16,17,18,21)
InChIKeyKJBSYPQBIRAXBX-UHFFFAOYSA-N
MW319.30 g/mol
LogP0.96
Rot. Bonds3

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

2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917873) has the molecular formula C14H14FN5O3 and a molecular weight of 319.30 g/mol. Its IUPAC name is 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917873
Molecular FormulaC14H14FN5O3
Molecular Weight319.30 g/mol
Exact Mass319.11
IUPAC Name2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESNc1nc2c(c(=O)[nH]1)CN(Cc1cc([N+](=O)[O-])ccc1F)CC2
InChIInChI=1S/C14H14FN5O3/c15-11-2-1-9(20(22)23)5-8(11)6-19-4-3-12-10(7-19)13(21)18-14(16)17-12/h1-2,5H,3-4,6-7H2,(H3,16,17,18,21)
InChIKeyKJBSYPQBIRAXBX-UHFFFAOYSA-N
XLogP0.96
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917873) is 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Nc1nc2c(c(=O)[nH]1)CN(Cc1cc([N+](=O)[O-])ccc1F)CC2.
What is the InChIKey of 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is KJBSYPQBIRAXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN5O3/c15-11-2-1-9(20(22)23)5-8(11)6-19-4-3-12-10(7-19)13(21)18-14(16)17-12/h1-2,5H,3-4,6-7H2,(H3,16,17,18,21).
What are the key properties of 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 319.30 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2-fluoro-5-nitrophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).