benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate

C30H30ClN7O5 — CID 22487596

IUPACbenzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESO=C(CC1CN(C(=O)OCc2ccccc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C30H30ClN7O5/c31-26-16-27(35-29(34-26)37-9-8-32-20-37)38-11-10-36(30(40)43-19-21-4-2-1-3-5-21)18-23(38)15-28(39)33-17-22-6-7-24-25(14-22)42-13-12-41-24/h1-9,14,16,20,23H,10-13,15,17-19H2,(H,33,39)
InChIKeyVVBZWVWHHHPBRY-UHFFFAOYSA-N
MW604.07 g/mol
LogP3.62
Rot. Bonds8

About benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate

benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 22487596) has the molecular formula C30H30ClN7O5 and a molecular weight of 604.07 g/mol. Its IUPAC name is benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID22487596
Molecular FormulaC30H30ClN7O5
Molecular Weight604.07 g/mol
Exact Mass603.20
IUPAC Namebenzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate
SMILESO=C(CC1CN(C(=O)OCc2ccccc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C30H30ClN7O5/c31-26-16-27(35-29(34-26)37-9-8-32-20-37)38-11-10-36(30(40)43-19-21-4-2-1-3-5-21)18-23(38)15-28(39)33-17-22-6-7-24-25(14-22)42-13-12-41-24/h1-9,14,16,20,23H,10-13,15,17-19H2,(H,33,39)
InChIKeyVVBZWVWHHHPBRY-UHFFFAOYSA-N
XLogP3.62
TPSA123.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.07
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(phenylmethoxy)carbonyl]piperazine-2-acetamide
CID 16116046
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-2-piperidineacetamide
CID 16116170
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylmethyl)-2-piperazineacetamide
CID 16114867
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(phenylcarbonyl)-2-piperazineacetamide
CID 16114868
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(methylamino)carbonyl]-2-piperazineacetamide
CID 16114992
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-yl)-4-pyrimidinyl]-4-[[(phenylmethyl)amino]carbonyl]-2-piperazineacetamide
CID 16114995

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate (CID 22487596) is benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate is O=C(CC1CN(C(=O)OCc2ccccc2)CCN1c1cc(Cl)nc(-n2ccnc2)n1)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is VVBZWVWHHHPBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O5/c31-26-16-27(35-29(34-26)37-9-8-32-20-37)38-11-10-36(30(40)43-19-21-4-2-1-3-5-21)18-23(38)15-28(39)33-17-22-6-7-24-25(14-22)42-13-12-41-24/h1-9,14,16,20,23H,10-13,15,17-19H2,(H,33,39).
What are the key properties of benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate?
benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 604.07 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 22487596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).