propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

C26H33N7O5 — CID 22488369

IUPACpropan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2C(=O)OC(C)C)cc1OC
InChIInChI=1S/C26H33N7O5/c1-17(2)38-26(35)33-11-10-31(23-12-18(3)29-25(30-23)32-9-8-27-16-32)15-20(33)24(34)28-14-19-6-7-21(36-4)22(13-19)37-5/h6-9,12-13,16-17,20H,10-11,14-15H2,1-5H3,(H,28,34)
InChIKeyXZXTWULLMFTUMO-UHFFFAOYSA-N
MW523.59 g/mol
LogP2.34
Rot. Bonds8

About propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate

propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 22488369) has the molecular formula C26H33N7O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID22488369
Molecular FormulaC26H33N7O5
Molecular Weight523.59 g/mol
Exact Mass523.25
IUPAC Namepropan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
SMILESCOc1ccc(CNC(=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2C(=O)OC(C)C)cc1OC
InChIInChI=1S/C26H33N7O5/c1-17(2)38-26(35)33-11-10-31(23-12-18(3)29-25(30-23)32-9-8-27-16-32)15-20(33)24(34)28-14-19-6-7-21(36-4)22(13-19)37-5/h6-9,12-13,16-17,20H,10-11,14-15H2,1-5H3,(H,28,34)
InChIKeyXZXTWULLMFTUMO-UHFFFAOYSA-N
XLogP2.34
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.59
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 22488764
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
N-[1-(3,4-dimethoxyphenyl)ethyl]-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 69348595
N,1-bis(1,3-benzodioxol-5-ylmethyl)-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-2-carboxamide
CID 22488283
benzyl 2-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488287
2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-1-methylpiperazin-2-yl]-N-[(3-chloro-4-methoxyphenyl)methyl]acetamide
CID 56993668
propan-2-yl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxylate
CID 22488599
2-[2-[4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-2-[(4-ethoxyphenyl)methylcarbamoyl]piperazin-1-yl]-2-oxoethoxy]acetic acid
CID 22488459
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
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
2-[4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-1-methylsulfonylpiperazin-2-yl]-4-(4-methoxyphenyl)butanamide
CID 69355090
1-N-(3,4-dichlorophenyl)-2-N-[(3,5-dimethoxyphenyl)methyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1,2-dicarboxamide
CID 22487842

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate (CID 22488369) is propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is COc1ccc(CNC(=O)C2CN(c3cc(C)nc(-n4ccnc4)n3)CCN2C(=O)OC(C)C)cc1OC.
What is the InChIKey of propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is XZXTWULLMFTUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O5/c1-17(2)38-26(35)33-11-10-31(23-12-18(3)29-25(30-23)32-9-8-27-16-32)15-20(33)24(34)28-14-19-6-7-21(36-4)22(13-19)37-5/h6-9,12-13,16-17,20H,10-11,14-15H2,1-5H3,(H,28,34).
What are the key properties of propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate?
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 523.59 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 22488369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).