N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide

C25H29N5O3 — CID 71802647

IUPACN-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2c(N3CCN(c4ccccc4)CC3)nc(C)cc2=O)c1
InChIInChI=1S/C25H29N5O3/c1-19-15-24(32)30(18-23(31)26-17-20-7-6-10-22(16-20)33-2)25(27-19)29-13-11-28(12-14-29)21-8-4-3-5-9-21/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,26,31)
InChIKeyXDGGKWBRZASVJZ-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.20
Rot. Bonds7

About N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide

N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide (PubChem CID 71802647) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide
PubChem CID71802647
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2c(N3CCN(c4ccccc4)CC3)nc(C)cc2=O)c1
InChIInChI=1S/C25H29N5O3/c1-19-15-24(32)30(18-23(31)26-17-20-7-6-10-22(16-20)33-2)25(27-19)29-13-11-28(12-14-29)21-8-4-3-5-9-21/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,26,31)
InChIKeyXDGGKWBRZASVJZ-UHFFFAOYSA-N
XLogP2.20
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 91903937
N-[(3-methoxyphenyl)methyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide
CID 49153048
N-[(3-methoxyphenyl)methyl]-1-(4-phenylpiperazin-1-yl)isoquinoline-7-carboxamide
CID 53102427
N-[(2-methoxyphenyl)methyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592411
5-iodo-2-[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]-1,2,4-triazole-3-carboxylic acid
CID 166720894
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 8592483
N-benzyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
CID 53161069
N-[(3-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111335
N-[(3-bromophenyl)methyl]-2-[4-(methoxymethyl)-2-morpholin-4-yl-6-oxopyrimidin-1-yl]acetamide
CID 51369876
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 51370633
N-[(3-methoxyphenyl)methyl]-5-[[6-oxo-3-(4-phenylpiperazin-1-yl)pyridazin-1-yl]methyl]furan-2-carboxamide
CID 46283277
N-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 78787987

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide (CID 71802647) is N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide is COc1cccc(CNC(=O)Cn2c(N3CCN(c4ccccc4)CC3)nc(C)cc2=O)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide?
The InChIKey is XDGGKWBRZASVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-19-15-24(32)30(18-23(31)26-17-20-7-6-10-22(16-20)33-2)25(27-19)29-13-11-28(12-14-29)21-8-4-3-5-9-21/h3-10,15-16H,11-14,17-18H2,1-2H3,(H,26,31).
What are the key properties of N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide?
N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide has a molecular weight of 447.54 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-2-[4-methyl-6-oxo-2-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]acetamide is sourced from PubChem (CID 71802647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).