4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C12H13F3N6 — CID 141336716

IUPAC4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1[nH]ncc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C12H13F3N6/c1-6-9(5-17-21-6)19-11-16-4-8(12(13,14)15)10(20-11)18-7-2-3-7/h4-5,7H,2-3H2,1H3,(H,17,21)(H2,16,18,19,20)
InChIKeyKMSIKRAMSRUVJK-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.84
Rot. Bonds4

About 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141336716) has the molecular formula C12H13F3N6 and a molecular weight of 298.27 g/mol. Its IUPAC name is 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141336716
Molecular FormulaC12H13F3N6
Molecular Weight298.27 g/mol
Exact Mass298.12
IUPAC Name4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1[nH]ncc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIInChI=1S/C12H13F3N6/c1-6-9(5-17-21-6)19-11-16-4-8(12(13,14)15)10(20-11)18-7-2-3-7/h4-5,7H,2-3H2,1H3,(H,17,21)(H2,16,18,19,20)
InChIKeyKMSIKRAMSRUVJK-UHFFFAOYSA-N
XLogP2.84
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141336716) is 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1[nH]ncc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1.
What is the InChIKey of 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is KMSIKRAMSRUVJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6/c1-6-9(5-17-21-6)19-11-16-4-8(12(13,14)15)10(20-11)18-7-2-3-7/h4-5,7H,2-3H2,1H3,(H,17,21)(H2,16,18,19,20).
What are the key properties of 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 298.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-2-N-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141336716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).