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

C21H17F3N4O4 — CID 135918002

IUPAC6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)14-6-4-12(5-7-14)19-25-16-8-9-27(11-15(16)20(30)26-19)10-13-2-1-3-17(18(13)29)28(31)32/h1-7,29H,8-11H2,(H,25,26,30)
InChIKeySRUXQZWDCULTBE-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.63
Rot. Bonds4

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

6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918002) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918002
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)14-6-4-12(5-7-14)19-25-16-8-9-27(11-15(16)20(30)26-19)10-13-2-1-3-17(18(13)29)28(31)32/h1-7,29H,8-11H2,(H,25,26,30)
InChIKeySRUXQZWDCULTBE-UHFFFAOYSA-N
XLogP3.63
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918002) is 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1cccc([N+](=O)[O-])c1O)CC2.
What is the InChIKey of 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is SRUXQZWDCULTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)14-6-4-12(5-7-14)19-25-16-8-9-27(11-15(16)20(30)26-19)10-13-2-1-3-17(18(13)29)28(31)32/h1-7,29H,8-11H2,(H,25,26,30).
What are the key properties of 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 446.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-hydroxy-3-nitrophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).