4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine

C16H17F2N3 — CID 2988872

IUPAC4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine
SMILESCc1ccc(-c2cc(C(F)F)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C16H17F2N3/c1-11-4-6-12(7-5-11)13-10-14(15(17)18)20-16(19-13)21-8-2-3-9-21/h4-7,10,15H,2-3,8-9H2,1H3
InChIKeyCJYJAWXGOUSIOV-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.99
Rot. Bonds3

About 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine

4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine (PubChem CID 2988872) has the molecular formula C16H17F2N3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine
PubChem CID2988872
Molecular FormulaC16H17F2N3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine
SMILESCc1ccc(-c2cc(C(F)F)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C16H17F2N3/c1-11-4-6-12(7-5-11)13-10-14(15(17)18)20-16(19-13)21-8-2-3-9-21/h4-7,10,15H,2-3,8-9H2,1H3
InChIKeyCJYJAWXGOUSIOV-UHFFFAOYSA-N
XLogP3.99
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine (CID 2988872) is 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine is Cc1ccc(-c2cc(C(F)F)nc(N3CCCC3)n2)cc1.
What is the InChIKey of 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is CJYJAWXGOUSIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3/c1-11-4-6-12(7-5-11)13-10-14(15(17)18)20-16(19-13)21-8-2-3-9-21/h4-7,10,15H,2-3,8-9H2,1H3.
What are the key properties of 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine?
4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 289.33 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 2988872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).