4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine

C18H23F2N3O — CID 44821784

IUPAC4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine
SMILESCCOCCCNc1nc(-c2ccc(C)c(C)c2)cc(C(F)F)n1
InChIInChI=1S/C18H23F2N3O/c1-4-24-9-5-8-21-18-22-15(11-16(23-18)17(19)20)14-7-6-12(2)13(3)10-14/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,21,22,23)
InChIKeyQQJBNPURRSAAPB-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.54
Rot. Bonds8

About 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine

4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine (PubChem CID 44821784) has the molecular formula C18H23F2N3O and a molecular weight of 335.40 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine
PubChem CID44821784
Molecular FormulaC18H23F2N3O
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine
SMILESCCOCCCNc1nc(-c2ccc(C)c(C)c2)cc(C(F)F)n1
InChIInChI=1S/C18H23F2N3O/c1-4-24-9-5-8-21-18-22-15(11-16(23-18)17(19)20)14-7-6-12(2)13(3)10-14/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,21,22,23)
InChIKeyQQJBNPURRSAAPB-UHFFFAOYSA-N
XLogP4.54
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.54
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 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine?
The IUPAC name of 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine (CID 44821784) is 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine?
The canonical SMILES for 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine is CCOCCCNc1nc(-c2ccc(C)c(C)c2)cc(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine?
The InChIKey is QQJBNPURRSAAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O/c1-4-24-9-5-8-21-18-22-15(11-16(23-18)17(19)20)14-7-6-12(2)13(3)10-14/h6-7,10-11,17H,4-5,8-9H2,1-3H3,(H,21,22,23).
What are the key properties of 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine?
4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine has a molecular weight of 335.40 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(3,4-dimethylphenyl)-N-(3-ethoxypropyl)pyrimidin-2-amine is sourced from PubChem (CID 44821784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).