4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one

C20H20F3N5OS — CID 137265094

IUPAC4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N3CCCC(c4nc(C(F)(F)F)cs4)C3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C20H20F3N5OS/c1-11-12(2)25-17(27-18(11)29)13-5-6-16(24-8-13)28-7-3-4-14(9-28)19-26-15(10-30-19)20(21,22)23/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,25,27,29)
InChIKeyBMZUGXHZHFIRRQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.31
Rot. Bonds3

About 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one

4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one (PubChem CID 137265094) has the molecular formula C20H20F3N5OS and a molecular weight of 435.48 g/mol. Its IUPAC name is 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
PubChem CID137265094
Molecular FormulaC20H20F3N5OS
Molecular Weight435.48 g/mol
Exact Mass435.13
IUPAC Name4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N3CCCC(c4nc(C(F)(F)F)cs4)C3)nc2)[nH]c(=O)c1C
InChIInChI=1S/C20H20F3N5OS/c1-11-12(2)25-17(27-18(11)29)13-5-6-16(24-8-13)28-7-3-4-14(9-28)19-26-15(10-30-19)20(21,22)23/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,25,27,29)
InChIKeyBMZUGXHZHFIRRQ-UHFFFAOYSA-N
XLogP4.31
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one?
The IUPAC name of 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one (CID 137265094) is 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one is Cc1nc(-c2ccc(N3CCCC(c4nc(C(F)(F)F)cs4)C3)nc2)[nH]c(=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one?
The InChIKey is BMZUGXHZHFIRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5OS/c1-11-12(2)25-17(27-18(11)29)13-5-6-16(24-8-13)28-7-3-4-14(9-28)19-26-15(10-30-19)20(21,22)23/h5-6,8,10,14H,3-4,7,9H2,1-2H3,(H,25,27,29).
What are the key properties of 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one?
4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one has a molecular weight of 435.48 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[6-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137265094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).