4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde

C17H20FN5O — CID 112914652

IUPAC4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(NCc2ccc(F)cc2)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H20FN5O/c1-13-10-16(19-11-14-2-4-15(18)5-3-14)21-17(20-13)23-8-6-22(12-24)7-9-23/h2-5,10,12H,6-9,11H2,1H3,(H,19,20,21)
InChIKeyBUZIVWQEAVSOQO-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.81
Rot. Bonds5

About 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112914652) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112914652
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(NCc2ccc(F)cc2)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C17H20FN5O/c1-13-10-16(19-11-14-2-4-15(18)5-3-14)21-17(20-13)23-8-6-22(12-24)7-9-23/h2-5,10,12H,6-9,11H2,1H3,(H,19,20,21)
InChIKeyBUZIVWQEAVSOQO-UHFFFAOYSA-N
XLogP1.81
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.81
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

1-[4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914973
4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914660
4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914664
4-[4-(benzylamino)-6-phenylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112936607
1-[4-[4-[(4-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914975
1-[4-[4-[(4-methoxyphenyl)methylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914977
4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914675
2-(4-formylpiperazin-1-yl)-6-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109326285
2-(2-ethylpiperidin-1-yl)-N-[(4-fluorophenyl)methyl]-6-methylpyrimidin-4-amine
CID 112917516
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
N-benzyl-2-(4-benzylpiperidin-1-yl)-6-methylpyrimidin-4-amine
CID 112915514
4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914804

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112914652) is 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde is Cc1cc(NCc2ccc(F)cc2)nc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is BUZIVWQEAVSOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c1-13-10-16(19-11-14-2-4-15(18)5-3-14)21-17(20-13)23-8-6-22(12-24)7-9-23/h2-5,10,12H,6-9,11H2,1H3,(H,19,20,21).
What are the key properties of 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 329.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).