N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide

C17H18FN5O2 — CID 109254461

IUPACN-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESO=CN1CCN(c2ncc(C(=O)NCc3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C17H18FN5O2/c18-15-3-1-13(2-4-15)9-19-16(25)14-10-20-17(21-11-14)23-7-5-22(12-24)6-8-23/h1-4,10-12H,5-9H2,(H,19,25)
InChIKeyDFSQTEKDUPIHLV-UHFFFAOYSA-N
MW343.36 g/mol
LogP0.82
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 109254461) has the molecular formula C17H18FN5O2 and a molecular weight of 343.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID109254461
Molecular FormulaC17H18FN5O2
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESO=CN1CCN(c2ncc(C(=O)NCc3ccc(F)cc3)cn2)CC1
InChIInChI=1S/C17H18FN5O2/c18-15-3-1-13(2-4-15)9-19-16(25)14-10-20-17(21-11-14)23-7-5-22(12-24)6-8-23/h1-4,10-12H,5-9H2,(H,19,25)
InChIKeyDFSQTEKDUPIHLV-UHFFFAOYSA-N
XLogP0.82
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(4-formylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide
CID 109254470
N-benzyl-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidine-5-carboxamide
CID 109255242
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254466
N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109256107
N-(4-ethylphenyl)-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254526
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-prop-2-enylpyrimidine-5-carboxamide
CID 109247702
N-(pyridin-4-ylmethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 109249408
N-[(4-fluorophenyl)methyl]-6-(4-formylpiperazin-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109367444
2-(4-formylpiperazin-1-yl)-N-(2-morpholin-4-ylethyl)pyrimidine-5-carboxamide
CID 109253039
N-[(4-chlorophenyl)methyl]-2-(4-ethylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109254160
N-benzyl-2-[(4-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109255220
N-benzyl-6-[4-(4-fluorophenyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109155580

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 109254461) is N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide is O=CN1CCN(c2ncc(C(=O)NCc3ccc(F)cc3)cn2)CC1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is DFSQTEKDUPIHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2/c18-15-3-1-13(2-4-15)9-19-16(25)14-10-20-17(21-11-14)23-7-5-22(12-24)6-8-23/h1-4,10-12H,5-9H2,(H,19,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 343.36 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-(4-formylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 109254461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).