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

C13H16F3N5O — CID 56869781

IUPACN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCCc1nnc(CN(C)c2nccc(CCC(F)(F)F)n2)o1
InChIInChI=1S/C13H16F3N5O/c1-3-10-19-20-11(22-10)8-21(2)12-17-7-5-9(18-12)4-6-13(14,15)16/h5,7H,3-4,6,8H2,1-2H3
InChIKeyXPBIWRVFAJKPEW-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.55
Rot. Bonds6

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

N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (PubChem CID 56869781) has the molecular formula C13H16F3N5O and a molecular weight of 315.30 g/mol. Its IUPAC name is N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
PubChem CID56869781
Molecular FormulaC13H16F3N5O
Molecular Weight315.30 g/mol
Exact Mass315.13
IUPAC NameN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
SMILESCCc1nnc(CN(C)c2nccc(CCC(F)(F)F)n2)o1
InChIInChI=1S/C13H16F3N5O/c1-3-10-19-20-11(22-10)8-21(2)12-17-7-5-9(18-12)4-6-13(14,15)16/h5,7H,3-4,6,8H2,1-2H3
InChIKeyXPBIWRVFAJKPEW-UHFFFAOYSA-N
XLogP2.55
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The IUPAC name of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine (CID 56869781) is N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The canonical SMILES for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is CCc1nnc(CN(C)c2nccc(CCC(F)(F)F)n2)o1.
What is the InChIKey of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
The InChIKey is XPBIWRVFAJKPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5O/c1-3-10-19-20-11(22-10)8-21(2)12-17-7-5-9(18-12)4-6-13(14,15)16/h5,7H,3-4,6,8H2,1-2H3.
What are the key properties of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine?
N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine has a molecular weight of 315.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine is sourced from PubChem (CID 56869781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).