2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C18H13F3N6OS — CID 137266300

IUPAC2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)c1cc(C(F)(F)F)nc(-c2ccncc2)n1
InChIInChI=1S/C18H13F3N6OS/c1-27(9-13-23-11-4-7-29-15(11)17(28)25-13)14-8-12(18(19,20)21)24-16(26-14)10-2-5-22-6-3-10/h2-8H,9H2,1H3,(H,23,25,28)
InChIKeyZZEHDLZRMMSSSQ-UHFFFAOYSA-N
MW418.40 g/mol
LogP3.49
Rot. Bonds4

About 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137266300) has the molecular formula C18H13F3N6OS and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137266300
Molecular FormulaC18H13F3N6OS
Molecular Weight418.40 g/mol
Exact Mass418.08
IUPAC Name2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)c1cc(C(F)(F)F)nc(-c2ccncc2)n1
InChIInChI=1S/C18H13F3N6OS/c1-27(9-13-23-11-4-7-29-15(11)17(28)25-13)14-8-12(18(19,20)21)24-16(26-14)10-2-5-22-6-3-10/h2-8H,9H2,1H3,(H,23,25,28)
InChIKeyZZEHDLZRMMSSSQ-UHFFFAOYSA-N
XLogP3.49
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137266300) is 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CN(Cc1nc2ccsc2c(=O)[nH]1)c1cc(C(F)(F)F)nc(-c2ccncc2)n1.
What is the InChIKey of 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is ZZEHDLZRMMSSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6OS/c1-27(9-13-23-11-4-7-29-15(11)17(28)25-13)14-8-12(18(19,20)21)24-16(26-14)10-2-5-22-6-3-10/h2-8H,9H2,1H3,(H,23,25,28).
What are the key properties of 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 418.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137266300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).