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

C22H30N6O2 — CID 46345536

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cnc(N3CCN(C)CC3)nc2C)CC1
InChIInChI=1S/C22H30N6O2/c1-17-18(16-23-22(24-17)28-10-8-25(2)9-11-28)21(29)27-14-12-26(13-15-27)19-6-4-5-7-20(19)30-3/h4-7,16H,8-15H2,1-3H3
InChIKeyTVOKGIWDZWEJAE-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.51
Rot. Bonds4

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

[4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (PubChem CID 46345536) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
PubChem CID46345536
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cnc(N3CCN(C)CC3)nc2C)CC1
InChIInChI=1S/C22H30N6O2/c1-17-18(16-23-22(24-17)28-10-8-25(2)9-11-28)21(29)27-14-12-26(13-15-27)19-6-4-5-7-20(19)30-3/h4-7,16H,8-15H2,1-3H3
InChIKeyTVOKGIWDZWEJAE-UHFFFAOYSA-N
XLogP1.51
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone (CID 46345536) is [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cnc(N3CCN(C)CC3)nc2C)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
The InChIKey is TVOKGIWDZWEJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-17-18(16-23-22(24-17)28-10-8-25(2)9-11-28)21(29)27-14-12-26(13-15-27)19-6-4-5-7-20(19)30-3/h4-7,16H,8-15H2,1-3H3.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[4-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 46345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).