(3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone

C24H26N4O2 — CID 138690445

IUPAC(3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone
SMILESCOc1cccc(C(=O)c2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIInChI=1S/C24H26N4O2/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)14-23-25-16-20(17-26-23)24(29)19-4-3-5-22(15-19)30-2/h3-9,15-17H,10-14H2,1-2H3
InChIKeyJIHLPMCCFKNUBK-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.06
Rot. Bonds6

About (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone

(3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone (PubChem CID 138690445) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone
PubChem CID138690445
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name(3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone
SMILESCOc1cccc(C(=O)c2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2)c1
InChIInChI=1S/C24H26N4O2/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)14-23-25-16-20(17-26-23)24(29)19-4-3-5-22(15-19)30-2/h3-9,15-17H,10-14H2,1-2H3
InChIKeyJIHLPMCCFKNUBK-UHFFFAOYSA-N
XLogP3.06
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone?
The IUPAC name of (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone (CID 138690445) is (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone.
What is the SMILES notation for (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone?
The canonical SMILES for (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone is COc1cccc(C(=O)c2cnc(Cc3ccc(N4CCN(C)CC4)cc3)nc2)c1.
What is the InChIKey of (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone?
The InChIKey is JIHLPMCCFKNUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-27-10-12-28(13-11-27)21-8-6-18(7-9-21)14-23-25-16-20(17-26-23)24(29)19-4-3-5-22(15-19)30-2/h3-9,15-17H,10-14H2,1-2H3.
What are the key properties of (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone?
(3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone has a molecular weight of 402.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-5-yl]methanone is sourced from PubChem (CID 138690445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).