4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine

C8H13F3N4 — CID 68867326

IUPAC4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(CCCC(F)(F)F)C=CN1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)3-1-2-7(13)4-5-14-6(12)15-7/h4-5H,1-3,13H2,(H3,12,14,15)
InChIKeyYCNXOSXTJAMIKF-UHFFFAOYSA-N
MW222.21 g/mol
LogP0.81
Rot. Bonds3

About 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine

4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine (PubChem CID 68867326) has the molecular formula C8H13F3N4 and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine
PubChem CID68867326
Molecular FormulaC8H13F3N4
Molecular Weight222.21 g/mol
Exact Mass222.11
IUPAC Name4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(CCCC(F)(F)F)C=CN1
InChIInChI=1S/C8H13F3N4/c9-8(10,11)3-1-2-7(13)4-5-14-6(12)15-7/h4-5H,1-3,13H2,(H3,12,14,15)
InChIKeyYCNXOSXTJAMIKF-UHFFFAOYSA-N
XLogP0.81
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine (CID 68867326) is 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine is NC1=NC(N)(CCCC(F)(F)F)C=CN1.
What is the InChIKey of 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is YCNXOSXTJAMIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N4/c9-8(10,11)3-1-2-7(13)4-5-14-6(12)15-7/h4-5H,1-3,13H2,(H3,12,14,15).
What are the key properties of 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine?
4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 222.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 68867326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).