4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

C20H21FN6O — CID 46992990

IUPAC4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
SMILESCc1nn(C)cc1-c1ccnc(N2CCN(Cc3ccc(F)cc3)C(=O)C2)n1
InChIInChI=1S/C20H21FN6O/c1-14-17(12-25(2)24-14)18-7-8-22-20(23-18)27-10-9-26(19(28)13-27)11-15-3-5-16(21)6-4-15/h3-8,12H,9-11,13H2,1-2H3
InChIKeyVVEAPNLMPVWIAJ-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.17
Rot. Bonds4

About 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one (PubChem CID 46992990) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
PubChem CID46992990
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
SMILESCc1nn(C)cc1-c1ccnc(N2CCN(Cc3ccc(F)cc3)C(=O)C2)n1
InChIInChI=1S/C20H21FN6O/c1-14-17(12-25(2)24-14)18-7-8-22-20(23-18)27-10-9-26(19(28)13-27)11-15-3-5-16(21)6-4-15/h3-8,12H,9-11,13H2,1-2H3
InChIKeyVVEAPNLMPVWIAJ-UHFFFAOYSA-N
XLogP2.17
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one (CID 46992990) is 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one is Cc1nn(C)cc1-c1ccnc(N2CCN(Cc3ccc(F)cc3)C(=O)C2)n1.
What is the InChIKey of 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one?
The InChIKey is VVEAPNLMPVWIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c1-14-17(12-25(2)24-14)18-7-8-22-20(23-18)27-10-9-26(19(28)13-27)11-15-3-5-16(21)6-4-15/h3-8,12H,9-11,13H2,1-2H3.
What are the key properties of 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one?
4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one has a molecular weight of 380.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]-1-[(4-fluorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 46992990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).