5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine

C20H16F3N5S — CID 1188002

IUPAC5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2cc(CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)nc2n1
InChIInChI=1S/C20H16F3N5S/c1-12-8-13(2)28-10-15(25-18(28)24-12)11-29-19-26-16(14-6-4-3-5-7-14)9-17(27-19)20(21,22)23/h3-10H,11H2,1-2H3
InChIKeyNWAVAKJRSREHKD-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.11
Rot. Bonds4

About 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine

5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine (PubChem CID 1188002) has the molecular formula C20H16F3N5S and a molecular weight of 415.44 g/mol. Its IUPAC name is 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

Compound Name5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
PubChem CID1188002
Molecular FormulaC20H16F3N5S
Molecular Weight415.44 g/mol
Exact Mass415.11
IUPAC Name5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine
SMILESCc1cc(C)n2cc(CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)nc2n1
InChIInChI=1S/C20H16F3N5S/c1-12-8-13(2)28-10-15(25-18(28)24-12)11-29-19-26-16(14-6-4-3-5-7-14)9-17(27-19)20(21,22)23/h3-10H,11H2,1-2H3
InChIKeyNWAVAKJRSREHKD-UHFFFAOYSA-N
XLogP5.11
TPSA55.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The IUPAC name of 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine (CID 1188002) is 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine.
What is the SMILES notation for 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The canonical SMILES for 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine is Cc1cc(C)n2cc(CSc3nc(-c4ccccc4)cc(C(F)(F)F)n3)nc2n1.
What is the InChIKey of 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
The InChIKey is NWAVAKJRSREHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5S/c1-12-8-13(2)28-10-15(25-18(28)24-12)11-29-19-26-16(14-6-4-3-5-7-14)9-17(27-19)20(21,22)23/h3-10H,11H2,1-2H3.
What are the key properties of 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine?
5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine has a molecular weight of 415.44 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-[[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 1188002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).