(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone

C24H27N5O2 — CID 117082688

IUPAC(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cc(NCCOc4ccccc4)ncn3)cc2)CC1
InChIInChI=1S/C24H27N5O2/c1-28-12-14-29(15-13-28)24(30)20-9-7-19(8-10-20)22-17-23(27-18-26-22)25-11-16-31-21-5-3-2-4-6-21/h2-10,17-18H,11-16H2,1H3,(H,25,26,27)
InChIKeyKDHHDPIEKWMFHX-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.02
Rot. Bonds7

About (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone (PubChem CID 117082688) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone
PubChem CID117082688
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(-c3cc(NCCOc4ccccc4)ncn3)cc2)CC1
InChIInChI=1S/C24H27N5O2/c1-28-12-14-29(15-13-28)24(30)20-9-7-19(8-10-20)22-17-23(27-18-26-22)25-11-16-31-21-5-3-2-4-6-21/h2-10,17-18H,11-16H2,1H3,(H,25,26,27)
InChIKeyKDHHDPIEKWMFHX-UHFFFAOYSA-N
XLogP3.02
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 121106852
[4-[9-cyclohexyl-6-(2-phenoxyethylamino)purin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117085522
(4-butoxyphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121106904
[4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
CID 118722089
(4-tert-butylphenyl)-[4-[6-(4-ethoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121107033
1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117080612
[4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]phenyl] acetate
CID 108736692
6-N-ethyl-4-N-(2-phenoxyethyl)pyrimidine-4,6-diamine
CID 80815379
1-[4-[2-[2-(4-methoxyphenoxy)ethylamino]pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169045
(4-tert-butylphenyl)-[4-[6-(4-methoxyphenyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 50840699
[4-[4-(2-hydroxyethylamino)pyrimidin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117094568
N-(3-methoxypropyl)-6-phenylpyrimidin-4-amine
CID 2073637

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone (CID 117082688) is (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3cc(NCCOc4ccccc4)ncn3)cc2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone?
The InChIKey is KDHHDPIEKWMFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28-12-14-29(15-13-28)24(30)20-9-7-19(8-10-20)22-17-23(27-18-26-22)25-11-16-31-21-5-3-2-4-6-21/h2-10,17-18H,11-16H2,1H3,(H,25,26,27).
What are the key properties of (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone?
(4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone has a molecular weight of 417.51 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[4-[6-(2-phenoxyethylamino)pyrimidin-4-yl]phenyl]methanone is sourced from PubChem (CID 117082688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).