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

C15H12ClF3N4O3 — CID 135917550

IUPAC6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC2
InChIInChI=1S/C15H12ClF3N4O3/c16-11-2-1-9(23(25)26)5-8(11)6-22-4-3-12-10(7-22)13(24)21-14(20-12)15(17,18)19/h1-2,5H,3-4,6-7H2,(H,20,21,24)
InChIKeyGBIRHKSSPVNSJR-UHFFFAOYSA-N
MW388.73 g/mol
LogP2.91
Rot. Bonds3

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

6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917550) has the molecular formula C15H12ClF3N4O3 and a molecular weight of 388.73 g/mol. Its IUPAC name is 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917550
Molecular FormulaC15H12ClF3N4O3
Molecular Weight388.73 g/mol
Exact Mass388.06
IUPAC Name6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC2
InChIInChI=1S/C15H12ClF3N4O3/c16-11-2-1-9(23(25)26)5-8(11)6-22-4-3-12-10(7-22)13(24)21-14(20-12)15(17,18)19/h1-2,5H,3-4,6-7H2,(H,20,21,24)
InChIKeyGBIRHKSSPVNSJR-UHFFFAOYSA-N
XLogP2.91
TPSA92.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.73
LogP ≤ 52.91
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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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917550) is 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1cc([N+](=O)[O-])ccc1Cl)CC2.
What is the InChIKey of 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is GBIRHKSSPVNSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3/c16-11-2-1-9(23(25)26)5-8(11)6-22-4-3-12-10(7-22)13(24)21-14(20-12)15(17,18)19/h1-2,5H,3-4,6-7H2,(H,20,21,24).
What are the key properties of 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 388.73 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-5-nitrophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).