1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide

C11H17F3N4O2S — CID 163283414

IUPAC1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide
SMILESCCC(CC)Nc1nc(NS(=O)(=O)C(F)(F)F)ncc1C
InChIInChI=1S/C11H17F3N4O2S/c1-4-8(5-2)16-9-7(3)6-15-10(17-9)18-21(19,20)11(12,13)14/h6,8H,4-5H2,1-3H3,(H2,15,16,17,18)
InChIKeyJNTVNJQCEDRWDU-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.65
Rot. Bonds6

About 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide (PubChem CID 163283414) has the molecular formula C11H17F3N4O2S and a molecular weight of 326.34 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide
PubChem CID163283414
Molecular FormulaC11H17F3N4O2S
Molecular Weight326.34 g/mol
Exact Mass326.10
IUPAC Name1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide
SMILESCCC(CC)Nc1nc(NS(=O)(=O)C(F)(F)F)ncc1C
InChIInChI=1S/C11H17F3N4O2S/c1-4-8(5-2)16-9-7(3)6-15-10(17-9)18-21(19,20)11(12,13)14/h6,8H,4-5H2,1-3H3,(H2,15,16,17,18)
InChIKeyJNTVNJQCEDRWDU-UHFFFAOYSA-N
XLogP2.65
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide (CID 163283414) is 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide is CCC(CC)Nc1nc(NS(=O)(=O)C(F)(F)F)ncc1C.
What is the InChIKey of 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide?
The InChIKey is JNTVNJQCEDRWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O2S/c1-4-8(5-2)16-9-7(3)6-15-10(17-9)18-21(19,20)11(12,13)14/h6,8H,4-5H2,1-3H3,(H2,15,16,17,18).
What are the key properties of 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide has a molecular weight of 326.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[5-methyl-4-(pentan-3-ylamino)pyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 163283414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).