(2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone

C26H29FN4O3 — CID 46131200

IUPAC(2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOCc1nc(C)nc(N2CCN(C(=O)c3ccccc3F)CC2)c1Cc1ccc(OC)cc1
InChIInChI=1S/C26H29FN4O3/c1-18-28-24(17-33-2)22(16-19-8-10-20(34-3)11-9-19)25(29-18)30-12-14-31(15-13-30)26(32)21-6-4-5-7-23(21)27/h4-11H,12-17H2,1-3H3
InChIKeyWIEJVDHHFBSNOC-UHFFFAOYSA-N
MW464.54 g/mol
LogP3.63
Rot. Bonds7

About (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone

(2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 46131200) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID46131200
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name(2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCOCc1nc(C)nc(N2CCN(C(=O)c3ccccc3F)CC2)c1Cc1ccc(OC)cc1
InChIInChI=1S/C26H29FN4O3/c1-18-28-24(17-33-2)22(16-19-8-10-20(34-3)11-9-19)25(29-18)30-12-14-31(15-13-30)26(32)21-6-4-5-7-23(21)27/h4-11H,12-17H2,1-3H3
InChIKeyWIEJVDHHFBSNOC-UHFFFAOYSA-N
XLogP3.63
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone (CID 46131200) is (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone is COCc1nc(C)nc(N2CCN(C(=O)c3ccccc3F)CC2)c1Cc1ccc(OC)cc1.
What is the InChIKey of (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WIEJVDHHFBSNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-18-28-24(17-33-2)22(16-19-8-10-20(34-3)11-9-19)25(29-18)30-12-14-31(15-13-30)26(32)21-6-4-5-7-23(21)27/h4-11H,12-17H2,1-3H3.
What are the key properties of (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone?
(2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 464.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-[6-(methoxymethyl)-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46131200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).