4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide

C18H22FN5O — CID 53104057

IUPAC4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1
InChIInChI=1S/C18H22FN5O/c1-13(2)22-18(25)24-8-6-23(7-9-24)17-11-16(20-12-21-17)14-4-3-5-15(19)10-14/h3-5,10-13H,6-9H2,1-2H3,(H,22,25)
InChIKeyOOHXOUXPJOTCDL-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.52
Rot. Bonds3

About 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide

4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 53104057) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID53104057
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1
InChIInChI=1S/C18H22FN5O/c1-13(2)22-18(25)24-8-6-23(7-9-24)17-11-16(20-12-21-17)14-4-3-5-15(19)10-14/h3-5,10-13H,6-9H2,1-2H3,(H,22,25)
InChIKeyOOHXOUXPJOTCDL-UHFFFAOYSA-N
XLogP2.52
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide (CID 53104057) is 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(c2cc(-c3cccc(F)c3)ncn2)CC1.
What is the InChIKey of 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is OOHXOUXPJOTCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-13(2)22-18(25)24-8-6-23(7-9-24)17-11-16(20-12-21-17)14-4-3-5-15(19)10-14/h3-5,10-13H,6-9H2,1-2H3,(H,22,25).
What are the key properties of 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 343.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-fluorophenyl)pyrimidin-4-yl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 53104057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).