N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine

C17H16F3N7S — CID 130419643

IUPACN-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine
SMILESCc1nc(C2(c3ncn[nH]3)CC2)sc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C17H16F3N7S/c1-8-12(28-14(24-8)16(4-5-16)13-22-7-23-27-13)26-15-21-6-10(17(18,19)20)11(25-15)9-2-3-9/h6-7,9H,2-5H2,1H3,(H,21,25,26)(H,22,23,27)
InChIKeyZXTDGUBDLRNEOX-UHFFFAOYSA-N
MW407.43 g/mol
LogP4.08
Rot. Bonds5

About N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine

N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine (PubChem CID 130419643) has the molecular formula C17H16F3N7S and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine.

Molecular Properties

Compound NameN-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine
PubChem CID130419643
Molecular FormulaC17H16F3N7S
Molecular Weight407.43 g/mol
Exact Mass407.11
IUPAC NameN-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine
SMILESCc1nc(C2(c3ncn[nH]3)CC2)sc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C17H16F3N7S/c1-8-12(28-14(24-8)16(4-5-16)13-22-7-23-27-13)26-15-21-6-10(17(18,19)20)11(25-15)9-2-3-9/h6-7,9H,2-5H2,1H3,(H,21,25,26)(H,22,23,27)
InChIKeyZXTDGUBDLRNEOX-UHFFFAOYSA-N
XLogP4.08
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine?
The IUPAC name of N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine (CID 130419643) is N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine.
What is the SMILES notation for N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine?
The canonical SMILES for N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine is Cc1nc(C2(c3ncn[nH]3)CC2)sc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine?
The InChIKey is ZXTDGUBDLRNEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7S/c1-8-12(28-14(24-8)16(4-5-16)13-22-7-23-27-13)26-15-21-6-10(17(18,19)20)11(25-15)9-2-3-9/h6-7,9H,2-5H2,1H3,(H,21,25,26)(H,22,23,27).
What are the key properties of N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine?
N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine has a molecular weight of 407.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]-4-methyl-2-[1-(1H-1,2,4-triazol-5-yl)cyclopropyl]-1,3-thiazol-5-amine is sourced from PubChem (CID 130419643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).