4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

C10H9F3N6OS — CID 136802788

IUPAC4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCNc1cc(Sc2nc(N)cc(=O)[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H9F3N6OS/c1-15-5-3-7(19-8(17-5)10(11,12)13)21-9-16-4(14)2-6(20)18-9/h2-3H,1H3,(H,15,17,19)(H3,14,16,18,20)
InChIKeyMHSFGMMZDHRFQW-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.35
Rot. Bonds3

About 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one

4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 136802788) has the molecular formula C10H9F3N6OS and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID136802788
Molecular FormulaC10H9F3N6OS
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC Name4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCNc1cc(Sc2nc(N)cc(=O)[nH]2)nc(C(F)(F)F)n1
InChIInChI=1S/C10H9F3N6OS/c1-15-5-3-7(19-8(17-5)10(11,12)13)21-9-16-4(14)2-6(20)18-9/h2-3H,1H3,(H,15,17,19)(H3,14,16,18,20)
InChIKeyMHSFGMMZDHRFQW-UHFFFAOYSA-N
XLogP1.35
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one (CID 136802788) is 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is CNc1cc(Sc2nc(N)cc(=O)[nH]2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is MHSFGMMZDHRFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6OS/c1-15-5-3-7(19-8(17-5)10(11,12)13)21-9-16-4(14)2-6(20)18-9/h2-3H,1H3,(H,15,17,19)(H3,14,16,18,20).
What are the key properties of 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one?
4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 318.28 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-(methylamino)-2-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136802788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).