(4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate

C30H33N7O6 — CID 57444837

IUPAC(4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(OC(=O)N2CCN(c3ccnc(Cn4ccnc4)n3)C(C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C30H33N7O6/c1-40-22-5-7-23(8-6-22)43-30(39)36-14-15-37(28-10-11-32-27(34-28)19-35-13-12-31-20-35)24(18-36)29(38)33-17-21-4-9-25(41-2)26(16-21)42-3/h4-13,16,20,24H,14-15,17-19H2,1-3H3,(H,33,38)
InChIKeyGSTFSPOITVHOLT-UHFFFAOYSA-N
MW587.64 g/mol
LogP2.75
Rot. Bonds10

About (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate

(4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 57444837) has the molecular formula C30H33N7O6 and a molecular weight of 587.64 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID57444837
Molecular FormulaC30H33N7O6
Molecular Weight587.64 g/mol
Exact Mass587.25
IUPAC Name(4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1ccc(OC(=O)N2CCN(c3ccnc(Cn4ccnc4)n3)C(C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1
InChIInChI=1S/C30H33N7O6/c1-40-22-5-7-23(8-6-22)43-30(39)36-14-15-37(28-10-11-32-27(34-28)19-35-13-12-31-20-35)24(18-36)29(38)33-17-21-4-9-25(41-2)26(16-21)42-3/h4-13,16,20,24H,14-15,17-19H2,1-3H3,(H,33,38)
InChIKeyGSTFSPOITVHOLT-UHFFFAOYSA-N
XLogP2.75
TPSA133.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.64
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 22488764
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 54397668
propan-2-yl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488369
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-4-(4-methoxybenzoyl)piperidine-1-carboxamide
CID 78855313
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 38151266
N-[[3-(imidazol-1-ylmethyl)-4-methoxyphenyl]methyl]-4-methoxyaniline
CID 20956347
(E)-3-(2,4-dimethoxyphenyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 37426781
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-imidazol-1-yl-5-propan-2-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22598368
N-[[4-(3-imidazol-1-ylpropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 61494612
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
(2R)-1-benzyl-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]azetidine-2-carboxamide
CID 96509471
N-[(3,4-dimethoxyphenyl)methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 38202199

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate (CID 57444837) is (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate is COc1ccc(OC(=O)N2CCN(c3ccnc(Cn4ccnc4)n3)C(C(=O)NCc3ccc(OC)c(OC)c3)C2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GSTFSPOITVHOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O6/c1-40-22-5-7-23(8-6-22)43-30(39)36-14-15-37(28-10-11-32-27(34-28)19-35-13-12-31-20-35)24(18-36)29(38)33-17-21-4-9-25(41-2)26(16-21)42-3/h4-13,16,20,24H,14-15,17-19H2,1-3H3,(H,33,38).
What are the key properties of (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate?
(4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 587.64 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-[(3,4-dimethoxyphenyl)methylcarbamoyl]-4-[2-(imidazol-1-ylmethyl)pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 57444837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).