2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

C28H37N7O4 — CID 22487873

IUPAC2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(C)=O)cc1OC
InChIInChI=1S/C28H37N7O4/c1-19(2)23-16-26(32-28(31-23)34-11-10-29-18-34)33-12-13-35(20(3)36)22(17-33)15-27(37)30-9-8-21-6-7-24(38-4)25(14-21)39-5/h6-7,10-11,14,16,18-19,22H,8-9,12-13,15,17H2,1-5H3,(H,30,37)
InChIKeyXHXXVRZUDMIXDC-UHFFFAOYSA-N
MW535.65 g/mol
LogP2.59
Rot. Bonds10

About 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (PubChem CID 22487873) has the molecular formula C28H37N7O4 and a molecular weight of 535.65 g/mol. Its IUPAC name is 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
PubChem CID22487873
Molecular FormulaC28H37N7O4
Molecular Weight535.65 g/mol
Exact Mass535.29
IUPAC Name2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
SMILESCOc1ccc(CCNC(=O)CC2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(C)=O)cc1OC
InChIInChI=1S/C28H37N7O4/c1-19(2)23-16-26(32-28(31-23)34-11-10-29-18-34)33-12-13-35(20(3)36)22(17-33)15-27(37)30-9-8-21-6-7-24(38-4)25(14-21)39-5/h6-7,10-11,14,16,18-19,22H,8-9,12-13,15,17H2,1-5H3,(H,30,37)
InChIKeyXHXXVRZUDMIXDC-UHFFFAOYSA-N
XLogP2.59
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.65
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 54500167
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-1-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488291
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
2-[1-(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 22488321
N-cyclohexyl-3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 54141254
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(2-imidazol-1-ylpyrimidin-4-yl)-1-(4-methoxybenzoyl)piperazin-2-yl]acetamide
CID 22560460
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]acetamide
CID 56993668
N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
CID 54482375
3-[2-[1-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
CID 69348292
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 54278226
2-[1-[2-(1,3-benzodioxol-5-yl)acetyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(1,3-benzodioxol-5-yl)ethyl]acetamide
CID 22488608
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 54230411

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide (CID 22487873) is 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is COc1ccc(CCNC(=O)CC2CN(c3cc(C(C)C)nc(-n4ccnc4)n3)CCN2C(C)=O)cc1OC.
What is the InChIKey of 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
The InChIKey is XHXXVRZUDMIXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O4/c1-19(2)23-16-26(32-28(31-23)34-11-10-29-18-34)33-12-13-35(20(3)36)22(17-33)15-27(37)30-9-8-21-6-7-24(38-4)25(14-21)39-5/h6-7,10-11,14,16,18-19,22H,8-9,12-13,15,17H2,1-5H3,(H,30,37).
What are the key properties of 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide?
2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide has a molecular weight of 535.65 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 22487873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).