6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide

C22H22FN5O — CID 109352037

IUPAC6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cc(N2CCN(Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C22H22FN5O/c23-18-7-4-8-19(13-18)26-22(29)20-14-21(25-16-24-20)28-11-9-27(10-12-28)15-17-5-2-1-3-6-17/h1-8,13-14,16H,9-12,15H2,(H,26,29)
InChIKeyPXYUPLPPMJEEMG-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.19
Rot. Bonds5

About 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide

6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide (PubChem CID 109352037) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
PubChem CID109352037
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)c1cc(N2CCN(Cc3ccccc3)CC2)ncn1
InChIInChI=1S/C22H22FN5O/c23-18-7-4-8-19(13-18)26-22(29)20-14-21(25-16-24-20)28-11-9-27(10-12-28)15-17-5-2-1-3-6-17/h1-8,13-14,16H,9-12,15H2,(H,26,29)
InChIKeyPXYUPLPPMJEEMG-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
6-(4-ethylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109345359
6-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109353022
N-(3-acetamidophenyl)-6-(4-formylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109345667
N-(3-fluorophenyl)-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051636
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
1-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]-3-(3-fluoro-4-methylphenyl)urea
CID 90545857
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
N-[6-(4-benzylpiperazin-1-yl)pyrimidin-4-yl]quinoline-2-carboxamide
CID 71795002
N-(3-bromophenyl)-6-piperidin-1-ylpyrimidine-4-carboxamide
CID 91628640
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
1-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]piperidin-4-ol
CID 72934998

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide (CID 109352037) is 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide is O=C(Nc1cccc(F)c1)c1cc(N2CCN(Cc3ccccc3)CC2)ncn1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide?
The InChIKey is PXYUPLPPMJEEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-18-7-4-8-19(13-18)26-22(29)20-14-21(25-16-24-20)28-11-9-27(10-12-28)15-17-5-2-1-3-6-17/h1-8,13-14,16H,9-12,15H2,(H,26,29).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide?
6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-N-(3-fluorophenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109352037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).