methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate

C24H28ClN7O4 — CID 87794395

IUPACmethyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2cccc(OC)c2)C1
InChIInChI=1S/C24H28ClN7O4/c1-16(17-5-4-6-19(11-17)35-2)27-22(33)12-18-14-30(24(34)36-3)9-10-32(18)21-13-20(25)28-23(29-21)31-8-7-26-15-31/h4-8,11,13,15-16,18H,9-10,12,14H2,1-3H3,(H,27,33)
InChIKeyXHBXULIGGMRIEC-UHFFFAOYSA-N
MW513.99 g/mol
LogP2.85
Rot. Bonds7

About methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate

methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 87794395) has the molecular formula C24H28ClN7O4 and a molecular weight of 513.99 g/mol. Its IUPAC name is methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID87794395
Molecular FormulaC24H28ClN7O4
Molecular Weight513.99 g/mol
Exact Mass513.19
IUPAC Namemethyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2cccc(OC)c2)C1
InChIInChI=1S/C24H28ClN7O4/c1-16(17-5-4-6-19(11-17)35-2)27-22(33)12-18-14-30(24(34)36-3)9-10-32(18)21-13-20(25)28-23(29-21)31-8-7-26-15-31/h4-8,11,13,15-16,18H,9-10,12,14H2,1-3H3,(H,27,33)
InChIKeyXHBXULIGGMRIEC-UHFFFAOYSA-N
XLogP2.85
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.99
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylpiperazin-2-yl]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 87794135
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 87794603
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]-N-[1-(4-ethoxyphenyl)ethyl]acetamide
CID 87794035
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)-3-[2-[1-(4-methylphenoxy)ethylamino]-2-oxoethyl]piperazine-1-carboxamide
CID 87794429
4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 69348008
N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 18459824
methyl 4-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 69348044
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
N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 69347520
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
3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 69347598
2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 69348888

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate (CID 87794395) is methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate is COC(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NC(C)c2cccc(OC)c2)C1.
What is the InChIKey of methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is XHBXULIGGMRIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O4/c1-16(17-5-4-6-19(11-17)35-2)27-22(33)12-18-14-30(24(34)36-3)9-10-32(18)21-13-20(25)28-23(29-21)31-8-7-26-15-31/h4-8,11,13,15-16,18H,9-10,12,14H2,1-3H3,(H,27,33).
What are the key properties of methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate?
methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 513.99 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 87794395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).