6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H23F3N4O2 — CID 166815760

IUPAC6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2(c3ccccc3)CC2)nc2c1CN(C(O)Nc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)16-7-4-8-17(13-16)28-22(33)31-12-9-19-18(14-31)20(32)30-21(29-19)23(10-11-23)15-5-2-1-3-6-15/h1-8,13,22,28,33H,9-12,14H2,(H,29,30,32)
InChIKeyNVJXFLGAFLWOBT-UHFFFAOYSA-N
MW456.47 g/mol
LogP3.61
Rot. Bonds5

About 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 166815760) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID166815760
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC Name6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2(c3ccccc3)CC2)nc2c1CN(C(O)Nc1cccc(C(F)(F)F)c1)CC2
InChIInChI=1S/C24H23F3N4O2/c25-24(26,27)16-7-4-8-17(13-16)28-22(33)31-12-9-19-18(14-31)20(32)30-21(29-19)23(10-11-23)15-5-2-1-3-6-15/h1-8,13,22,28,33H,9-12,14H2,(H,29,30,32)
InChIKeyNVJXFLGAFLWOBT-UHFFFAOYSA-N
XLogP3.61
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027715
6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027916
2-[1-(3-chlorophenyl)cyclopropyl]-6-[2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027386
6-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028150
6-[(2R)-2-hydroxy-2-[3-[5-(trifluoromethyl)-3-pyridinyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027846
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-(5-phenyl-3-pyridinyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027404
6-[(2R)-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetyl]-2-[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815746
2-[1-(3-chlorophenyl)cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]acetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027620
2-[1-[3-(1-benzothiophen-3-yl)phenyl]cyclopropyl]-6-[2-hydroxy-2-[3-[3-(trifluoromethyl)phenyl]phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 170307229
6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027527
2-[1-[3-(piperidin-1-ylmethyl)phenyl]cyclopropyl]-6-[2-[3-(trifluoromethyl)phenyl]acetyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 166815904
6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028090

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 166815760) is 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2(c3ccccc3)CC2)nc2c1CN(C(O)Nc1cccc(C(F)(F)F)c1)CC2.
What is the InChIKey of 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is NVJXFLGAFLWOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c25-24(26,27)16-7-4-8-17(13-16)28-22(33)31-12-9-19-18(14-31)20(32)30-21(29-19)23(10-11-23)15-5-2-1-3-6-15/h1-8,13,22,28,33H,9-12,14H2,(H,29,30,32).
What are the key properties of 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 456.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy-[3-(trifluoromethyl)anilino]methyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 166815760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).