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

C18H22FN5O — CID 112914664

IUPAC4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(NCCc2ccccc2F)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C18H22FN5O/c1-14-12-17(20-7-6-15-4-2-3-5-16(15)19)22-18(21-14)24-10-8-23(13-25)9-11-24/h2-5,12-13H,6-11H2,1H3,(H,20,21,22)
InChIKeyCHSWBZRIXWIWLA-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.86
Rot. Bonds6

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

4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112914664) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112914664
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESCc1cc(NCCc2ccccc2F)nc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C18H22FN5O/c1-14-12-17(20-7-6-15-4-2-3-5-16(15)19)22-18(21-14)24-10-8-23(13-25)9-11-24/h2-5,12-13H,6-11H2,1H3,(H,20,21,22)
InChIKeyCHSWBZRIXWIWLA-UHFFFAOYSA-N
XLogP1.86
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.86
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

4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888697
4-[4-[2-(1H-indol-3-yl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914675
4-[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914652
1-[4-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112914983
4-[4-methyl-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914660
2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methyl-N-(3-methylbutyl)pyrimidin-4-amine
CID 112923684
N-[2-(2-methoxyphenyl)ethyl]-6-methyl-2-piperidin-1-ylpyrimidin-4-amine
CID 112910186
N-[2-(2-fluorophenyl)ethyl]-6-methyl-2-morpholin-4-ylpyrimidine-4-carboxamide
CID 109324210
6-methyl-N-(2-phenylethyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112920054
1-(4,6-dimethylpyrimidin-2-yl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 650826
2-(azepan-1-yl)-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-4-carboxamide
CID 109330747
N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888098

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112914664) is 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde is Cc1cc(NCCc2ccccc2F)nc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is CHSWBZRIXWIWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-14-12-17(20-7-6-15-4-2-3-5-16(15)19)22-18(21-14)24-10-8-23(13-25)9-11-24/h2-5,12-13H,6-11H2,1H3,(H,20,21,22).
What are the key properties of 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 343.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).