4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

C14H20F3N5 — CID 177318053

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCc1nc(N2CCN(C)CC2)nc(N2CCC(F)(F)C2)c1F
InChIInChI=1S/C14H20F3N5/c1-10-11(15)12(22-4-3-14(16,17)9-22)19-13(18-10)21-7-5-20(2)6-8-21/h3-9H2,1-2H3
InChIKeyDBDILZCYIRSNFJ-UHFFFAOYSA-N
MW315.34 g/mol
LogP1.52
Rot. Bonds2

About 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine

4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 177318053) has the molecular formula C14H20F3N5 and a molecular weight of 315.34 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID177318053
Molecular FormulaC14H20F3N5
Molecular Weight315.34 g/mol
Exact Mass315.17
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine
SMILESCc1nc(N2CCN(C)CC2)nc(N2CCC(F)(F)C2)c1F
InChIInChI=1S/C14H20F3N5/c1-10-11(15)12(22-4-3-14(16,17)9-22)19-13(18-10)21-7-5-20(2)6-8-21/h3-9H2,1-2H3
InChIKeyDBDILZCYIRSNFJ-UHFFFAOYSA-N
XLogP1.52
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine (CID 177318053) is 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine is Cc1nc(N2CCN(C)CC2)nc(N2CCC(F)(F)C2)c1F.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is DBDILZCYIRSNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5/c1-10-11(15)12(22-4-3-14(16,17)9-22)19-13(18-10)21-7-5-20(2)6-8-21/h3-9H2,1-2H3.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine?
4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 315.34 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-5-fluoro-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 177318053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).