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

C14H19F3N6 — CID 56861976

IUPACN-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCC(C)n1cnnc1CN(C)c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C14H19F3N6/c1-10(2)23-9-19-21-12(23)8-22(3)13-18-7-5-11(20-13)4-6-14(15,16)17/h5,7,9-10H,4,6,8H2,1-3H3
InChIKeyCSCDWYKVXMHGQE-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.78
Rot. Bonds6

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

N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 56861976) has the molecular formula C14H19F3N6 and a molecular weight of 328.34 g/mol. Its IUPAC name is N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID56861976
Molecular FormulaC14H19F3N6
Molecular Weight328.34 g/mol
Exact Mass328.16
IUPAC NameN-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCC(C)n1cnnc1CN(C)c1nccc(CCC(F)(F)F)n1
InChIInChI=1S/C14H19F3N6/c1-10(2)23-9-19-21-12(23)8-22(3)13-18-7-5-11(20-13)4-6-14(15,16)17/h5,7,9-10H,4,6,8H2,1-3H3
InChIKeyCSCDWYKVXMHGQE-UHFFFAOYSA-N
XLogP2.78
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 56861976) is N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is CC(C)n1cnnc1CN(C)c1nccc(CCC(F)(F)F)n1.
What is the InChIKey of N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is CSCDWYKVXMHGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6/c1-10(2)23-9-19-21-12(23)8-22(3)13-18-7-5-11(20-13)4-6-14(15,16)17/h5,7,9-10H,4,6,8H2,1-3H3.
What are the key properties of N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 328.34 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 56861976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).