4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C12H19F3N4 — CID 90391785

IUPAC4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC[C@H](Nc1nc(N)ncc1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H19F3N4/c1-5-8(11(2,3)4)18-9-7(12(13,14)15)6-17-10(16)19-9/h6,8H,5H2,1-4H3,(H3,16,17,18,19)/t8-/m0/s1
InChIKeyXLVGWXJVGSJIJV-QMMMGPOBSA-N
MW276.31 g/mol
LogP3.31
Rot. Bonds3

About 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 90391785) has the molecular formula C12H19F3N4 and a molecular weight of 276.31 g/mol. Its IUPAC name is 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID90391785
Molecular FormulaC12H19F3N4
Molecular Weight276.31 g/mol
Exact Mass276.16
IUPAC Name4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC[C@H](Nc1nc(N)ncc1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C12H19F3N4/c1-5-8(11(2,3)4)18-9-7(12(13,14)15)6-17-10(16)19-9/h6,8H,5H2,1-4H3,(H3,16,17,18,19)/t8-/m0/s1
InChIKeyXLVGWXJVGSJIJV-QMMMGPOBSA-N
XLogP3.31
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 90391785) is 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC[C@H](Nc1nc(N)ncc1C(F)(F)F)C(C)(C)C.
What is the InChIKey of 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is XLVGWXJVGSJIJV-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H19F3N4/c1-5-8(11(2,3)4)18-9-7(12(13,14)15)6-17-10(16)19-9/h6,8H,5H2,1-4H3,(H3,16,17,18,19)/t8-/m0/s1.
What are the key properties of 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 276.31 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3S)-2,2-dimethylpentan-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90391785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).