N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C15H19F3N6 — CID 56701956

IUPACN-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESFC(F)(F)CCc1ccnc(NC2CCC(n3cnnc3)CC2)n1
InChIInChI=1S/C15H19F3N6/c16-15(17,18)7-5-12-6-8-19-14(23-12)22-11-1-3-13(4-2-11)24-9-20-21-10-24/h6,8-11,13H,1-5,7H2,(H,19,22,23)
InChIKeyKFTCZPVHQGBSBK-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.16
Rot. Bonds5

About N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 56701956) has the molecular formula C15H19F3N6 and a molecular weight of 340.35 g/mol. Its IUPAC name is N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID56701956
Molecular FormulaC15H19F3N6
Molecular Weight340.35 g/mol
Exact Mass340.16
IUPAC NameN-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESFC(F)(F)CCc1ccnc(NC2CCC(n3cnnc3)CC2)n1
InChIInChI=1S/C15H19F3N6/c16-15(17,18)7-5-12-6-8-19-14(23-12)22-11-1-3-13(4-2-11)24-9-20-21-10-24/h6,8-11,13H,1-5,7H2,(H,19,22,23)
InChIKeyKFTCZPVHQGBSBK-UHFFFAOYSA-N
XLogP3.16
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 56701956) is N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is FC(F)(F)CCc1ccnc(NC2CCC(n3cnnc3)CC2)n1.
What is the InChIKey of N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is KFTCZPVHQGBSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N6/c16-15(17,18)7-5-12-6-8-19-14(23-12)22-11-1-3-13(4-2-11)24-9-20-21-10-24/h6,8-11,13H,1-5,7H2,(H,19,22,23).
What are the key properties of N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 340.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,2,4-triazol-4-yl)cyclohexyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 56701956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).