N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine

C13H17F3N6 — CID 97198153

IUPACN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)C[C@H](Nc1nccc(C(F)(F)F)n1)c1ncnn1C
InChIInChI=1S/C13H17F3N6/c1-8(2)6-9(11-18-7-19-22(11)3)20-12-17-5-4-10(21-12)13(14,15)16/h4-5,7-9H,6H2,1-3H3,(H,17,20,21)/t9-/m0/s1
InChIKeyWVKVQJABGWQPID-VIFPVBQESA-N
MW314.32 g/mol
LogP2.82
Rot. Bonds5

About N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 97198153) has the molecular formula C13H17F3N6 and a molecular weight of 314.32 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID97198153
Molecular FormulaC13H17F3N6
Molecular Weight314.32 g/mol
Exact Mass314.15
IUPAC NameN-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCC(C)C[C@H](Nc1nccc(C(F)(F)F)n1)c1ncnn1C
InChIInChI=1S/C13H17F3N6/c1-8(2)6-9(11-18-7-19-22(11)3)20-12-17-5-4-10(21-12)13(14,15)16/h4-5,7-9H,6H2,1-3H3,(H,17,20,21)/t9-/m0/s1
InChIKeyWVKVQJABGWQPID-VIFPVBQESA-N
XLogP2.82
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-methyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69093006
4-N-methyl-2-N-(3-methyl-1-propan-2-ylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281529
2-N,4-N-bis[(1R)-1-cyclopropylethyl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 117817536
N2,N4-bis(4,4-difluorocyclohexyl)-6-(1-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 117817330
2-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[3-(trifluoromethyl)pyrazol-1-yl]-1,3,5-triazine-2,4-diamine
CID 117817560
6-[3-(trifluoromethyl)pyrazol-1-yl]-2-N,4-N-bis(1,1,1-trifluoropropan-2-yl)-1,3,5-triazine-2,4-diamine
CID 117817582
N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1-(1H-1,2,4-triazol-1-yl)propan-2-amine
CID 50950568
4-N,4-N,6-trimethyl-2-N-(2-pyrazol-1-ylethyl)pyrimidine-2,4-diamine
CID 53537047
2-[3-(4-Cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-methylpyrimidine
CID 84596266
(11R)-4,5,11-trimethyl-14-(trifluoromethyl)-2,6,7,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,5,13(17),14-pentaene
CID 170397322
(11S)-4,5,11-trimethyl-14-(trifluoromethyl)-2,6,7,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,5,13(17),14-pentaene
CID 170591919
2-(Pyrrolidin-2-yl)-4-(trifluoromethyl)pyrimidine hydrochloride
CID 122156851

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 97198153) is N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine is CC(C)C[C@H](Nc1nccc(C(F)(F)F)n1)c1ncnn1C.
What is the InChIKey of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WVKVQJABGWQPID-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N6/c1-8(2)6-9(11-18-7-19-22(11)3)20-12-17-5-4-10(21-12)13(14,15)16/h4-5,7-9H,6H2,1-3H3,(H,17,20,21)/t9-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 314.32 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 97198153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).