2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine

C14H22F3N3O — CID 83187094

IUPAC2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCc1nc(OCCCC(F)(F)F)ncc1CNCC(C)C
InChIInChI=1S/C14H22F3N3O/c1-10(2)7-18-8-12-9-19-13(20-11(12)3)21-6-4-5-14(15,16)17/h9-10,18H,4-8H2,1-3H3
InChIKeyQYOQWKDBSREZNX-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.25
Rot. Bonds8

About 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine

2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 83187094) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine
PubChem CID83187094
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine
SMILESCc1nc(OCCCC(F)(F)F)ncc1CNCC(C)C
InChIInChI=1S/C14H22F3N3O/c1-10(2)7-18-8-12-9-19-13(20-11(12)3)21-6-4-5-14(15,16)17/h9-10,18H,4-8H2,1-3H3
InChIKeyQYOQWKDBSREZNX-UHFFFAOYSA-N
XLogP3.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine (CID 83187094) is 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine is Cc1nc(OCCCC(F)(F)F)ncc1CNCC(C)C.
What is the InChIKey of 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is QYOQWKDBSREZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-10(2)7-18-8-12-9-19-13(20-11(12)3)21-6-4-5-14(15,16)17/h9-10,18H,4-8H2,1-3H3.
What are the key properties of 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine?
2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-methyl-2-(4,4,4-trifluorobutoxy)pyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 83187094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).