2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C20H22F3N5O — CID 135966393

IUPAC2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nn(C)cc1CN(C)Cc1ccc(-c2nc(C(F)(F)F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C20H22F3N5O/c1-12-17(20(21,22)23)24-18(25-19(12)29)15-7-5-14(6-8-15)9-27(3)10-16-11-28(4)26-13(16)2/h5-8,11H,9-10H2,1-4H3,(H,24,25,29)
InChIKeyLYLNFELOXWGCAC-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.44
Rot. Bonds5

About 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135966393) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135966393
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1nn(C)cc1CN(C)Cc1ccc(-c2nc(C(F)(F)F)c(C)c(=O)[nH]2)cc1
InChIInChI=1S/C20H22F3N5O/c1-12-17(20(21,22)23)24-18(25-19(12)29)15-7-5-14(6-8-15)9-27(3)10-16-11-28(4)26-13(16)2/h5-8,11H,9-10H2,1-4H3,(H,24,25,29)
InChIKeyLYLNFELOXWGCAC-UHFFFAOYSA-N
XLogP3.44
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135966393) is 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1nn(C)cc1CN(C)Cc1ccc(-c2nc(C(F)(F)F)c(C)c(=O)[nH]2)cc1.
What is the InChIKey of 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is LYLNFELOXWGCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-12-17(20(21,22)23)24-18(25-19(12)29)15-7-5-14(6-8-15)9-27(3)10-16-11-28(4)26-13(16)2/h5-8,11H,9-10H2,1-4H3,(H,24,25,29).
What are the key properties of 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 405.42 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]methyl]phenyl]-5-methyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135966393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).