N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide

C22H22FN5O — CID 109255242

IUPACN-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C22H22FN5O/c23-19-6-8-20(9-7-19)27-10-12-28(13-11-27)22-25-15-18(16-26-22)21(29)24-14-17-4-2-1-3-5-17/h1-9,15-16H,10-14H2,(H,24,29)
InChIKeyDCASEMHFGPRKMH-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.87
Rot. Bonds5

About N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide

N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 109255242) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID109255242
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC NameN-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc(N2CCN(c3ccc(F)cc3)CC2)nc1
InChIInChI=1S/C22H22FN5O/c23-19-6-8-20(9-7-19)27-10-12-28(13-11-27)22-25-15-18(16-26-22)21(29)24-14-17-4-2-1-3-5-17/h1-9,15-16H,10-14H2,(H,24,29)
InChIKeyDCASEMHFGPRKMH-UHFFFAOYSA-N
XLogP2.87
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155580
N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254461
N-benzyl-5-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 109187850
N-benzyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 109255251
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247702
N-benzyl-2-[(4-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109255220
6-[4-(4-fluorophenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 109157937
N-[(4-fluorophenyl)methyl]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 42858918
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109256107
N-[(4-fluorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)pyridine-2-carboxamide
CID 109211394
2-(4-benzylpiperidin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109259132
2-(4-formylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109254470

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide (CID 109255242) is N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide is O=C(NCc1ccccc1)c1cnc(N2CCN(c3ccc(F)cc3)CC2)nc1.
What is the InChIKey of N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is DCASEMHFGPRKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-19-6-8-20(9-7-19)27-10-12-28(13-11-27)22-25-15-18(16-26-22)21(29)24-14-17-4-2-1-3-5-17/h1-9,15-16H,10-14H2,(H,24,29).
What are the key properties of N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide?
N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 109255242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).