4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

C23H33N7O4 — CID 122343655

IUPAC4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H33N7O4/c1-27-5-7-28(8-6-27)20-15-21(25-16-24-20)29-9-11-30(12-10-29)23(31)26-17-13-18(32-2)22(34-4)19(14-17)33-3/h13-16H,5-12H2,1-4H3,(H,26,31)
InChIKeyNYFUUDZPOZYEHV-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.61
Rot. Bonds6

About 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide

4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (PubChem CID 122343655) has the molecular formula C23H33N7O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
PubChem CID122343655
Molecular FormulaC23H33N7O4
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Name4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc(OC)c1OC
InChIInChI=1S/C23H33N7O4/c1-27-5-7-28(8-6-27)20-15-21(25-16-24-20)29-9-11-30(12-10-29)23(31)26-17-13-18(32-2)22(34-4)19(14-17)33-3/h13-16H,5-12H2,1-4H3,(H,26,31)
InChIKeyNYFUUDZPOZYEHV-UHFFFAOYSA-N
XLogP1.61
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4,5-trimethoxyphenyl)azepane-1-carboxamide
CID 3051874
6-(4-methylpiperazin-1-yl)-N-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
CID 109154593
N-(3-fluoro-4-methylphenyl)-4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 56922523
2-(4-methylpiperazin-1-yl)-2-oxo-N-(3,4,5-trimethoxyphenyl)acetamide
CID 108984413
4-(2-aminoethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866656
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
CID 108960828
4-[6-(pyridin-2-ylamino)pyridazin-3-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 121064963
4-(3-methylphenyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 108866738
1-(6-morpholin-4-ylpyrimidin-4-yl)-3-(3,4,5-trimethoxyphenyl)urea
CID 90544408
2-methoxy-1-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122343340
4-methyl-N'-(3,4,5-trimethoxybenzoyl)piperazine-1-carbohydrazide;hydrochloride
CID 134105342
1-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-3-(3,4,5-trimethoxyphenyl)urea
CID 90546257

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide (CID 122343655) is 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is COc1cc(NC(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)cc(OC)c1OC.
What is the InChIKey of 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
The InChIKey is NYFUUDZPOZYEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O4/c1-27-5-7-28(8-6-27)20-15-21(25-16-24-20)29-9-11-30(12-10-29)23(31)26-17-13-18(32-2)22(34-4)19(14-17)33-3/h13-16H,5-12H2,1-4H3,(H,26,31).
What are the key properties of 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide?
4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 122343655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).