N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

C12H15F3N6 — CID 95527687

IUPACN-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCc1nc([C@@H](C)Nc2nccc(CCC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C12H15F3N6/c1-7(10-18-8(2)20-21-10)17-11-16-6-4-9(19-11)3-5-12(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,17,19)(H,18,20,21)/t7-/m1/s1
InChIKeyWZUPZNWWLCHHON-SSDOTTSWSA-N
MW300.29 g/mol
LogP2.57
Rot. Bonds5

About N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 95527687) has the molecular formula C12H15F3N6 and a molecular weight of 300.29 g/mol. Its IUPAC name is N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID95527687
Molecular FormulaC12H15F3N6
Molecular Weight300.29 g/mol
Exact Mass300.13
IUPAC NameN-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCc1nc([C@@H](C)Nc2nccc(CCC(F)(F)F)n2)n[nH]1
InChIInChI=1S/C12H15F3N6/c1-7(10-18-8(2)20-21-10)17-11-16-6-4-9(19-11)3-5-12(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,17,19)(H,18,20,21)/t7-/m1/s1
InChIKeyWZUPZNWWLCHHON-SSDOTTSWSA-N
XLogP2.57
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 95527687) is N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is Cc1nc([C@@H](C)Nc2nccc(CCC(F)(F)F)n2)n[nH]1.
What is the InChIKey of N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is WZUPZNWWLCHHON-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15F3N6/c1-7(10-18-8(2)20-21-10)17-11-16-6-4-9(19-11)3-5-12(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,17,19)(H,18,20,21)/t7-/m1/s1.
What are the key properties of N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 300.29 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 95527687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).