[4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine

C12H19F2N3O — CID 114206157

IUPAC[4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine
SMILESCCOC(c1ncc(CN)c(C(F)F)n1)C(C)C
InChIInChI=1S/C12H19F2N3O/c1-4-18-10(7(2)3)12-16-6-8(5-15)9(17-12)11(13)14/h6-7,10-11H,4-5,15H2,1-3H3
InChIKeyYQSWKJBYJNRXBK-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.61
Rot. Bonds6

About [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine

[4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine (PubChem CID 114206157) has the molecular formula C12H19F2N3O and a molecular weight of 259.30 g/mol. Its IUPAC name is [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine.

Molecular Properties

Compound Name[4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine
PubChem CID114206157
Molecular FormulaC12H19F2N3O
Molecular Weight259.30 g/mol
Exact Mass259.15
IUPAC Name[4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine
SMILESCCOC(c1ncc(CN)c(C(F)F)n1)C(C)C
InChIInChI=1S/C12H19F2N3O/c1-4-18-10(7(2)3)12-16-6-8(5-15)9(17-12)11(13)14/h6-7,10-11H,4-5,15H2,1-3H3
InChIKeyYQSWKJBYJNRXBK-UHFFFAOYSA-N
XLogP2.61
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine?
The IUPAC name of [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine (CID 114206157) is [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine.
What is the SMILES notation for [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine?
The canonical SMILES for [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine is CCOC(c1ncc(CN)c(C(F)F)n1)C(C)C.
What is the InChIKey of [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine?
The InChIKey is YQSWKJBYJNRXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O/c1-4-18-10(7(2)3)12-16-6-8(5-15)9(17-12)11(13)14/h6-7,10-11H,4-5,15H2,1-3H3.
What are the key properties of [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine?
[4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine has a molecular weight of 259.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)-2-(1-ethoxy-2-methylpropyl)pyrimidin-5-yl]methanamine is sourced from PubChem (CID 114206157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).