6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C24H28F3N5O — CID 135862126

IUPAC6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C(C)(C)C)c(C)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C24H28F3N5O/c1-14-18(15(2)32(30-14)23(3,4)5)12-31-11-10-20-19(13-31)22(33)29-21(28-20)16-6-8-17(9-7-16)24(25,26)27/h6-9H,10-13H2,1-5H3,(H,28,29,33)
InChIKeyPTBUOZKXVCAXGI-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.58
Rot. Bonds3

About 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135862126) has the molecular formula C24H28F3N5O and a molecular weight of 459.52 g/mol. Its IUPAC name is 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135862126
Molecular FormulaC24H28F3N5O
Molecular Weight459.52 g/mol
Exact Mass459.22
IUPAC Name6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCc1nn(C(C)(C)C)c(C)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C24H28F3N5O/c1-14-18(15(2)32(30-14)23(3,4)5)12-31-11-10-20-19(13-31)22(33)29-21(28-20)16-6-8-17(9-7-16)24(25,26)27/h6-9H,10-13H2,1-5H3,(H,28,29,33)
InChIKeyPTBUOZKXVCAXGI-UHFFFAOYSA-N
XLogP4.58
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916302
6-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919816
2-pyridin-4-yl-6-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862438
6-[(4-butylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919397
2-[4-(trifluoromethyl)phenyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916522
2-[[4-oxo-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135917662
6-(1,3-thiazol-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862326
6-[(5-bromofuran-2-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135862406
6-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916382
2-[4-(trifluoromethyl)phenyl]-6-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945434
6-[(2,4-dimethoxy-3-methylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917002
6-[(4-morpholin-4-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919298

Frequently Asked Questions

What is the IUPAC name of 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135862126) is 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is Cc1nn(C(C)(C)C)c(C)c1CN1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is PTBUOZKXVCAXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O/c1-14-18(15(2)32(30-14)23(3,4)5)12-31-11-10-20-19(13-31)22(33)29-21(28-20)16-6-8-17(9-7-16)24(25,26)27/h6-9H,10-13H2,1-5H3,(H,28,29,33).
What are the key properties of 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 459.52 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135862126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).