3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide

C27H25ClN6O3 — CID 4873902

IUPAC3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)C=Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C27H25ClN6O3/c1-16-11-17(2)32-27(31-16)34-26(29-10-9-19-14-30-22-6-5-20(28)13-21(19)22)33-25(35)8-4-18-3-7-23-24(12-18)37-15-36-23/h3-8,11-14,30H,9-10,15H2,1-2H3,(H2,29,31,32,33,34,35)
InChIKeyIWFQAHDRKCMQJD-UHFFFAOYSA-N
MW516.99 g/mol
LogP4.80
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide (PubChem CID 4873902) has the molecular formula C27H25ClN6O3 and a molecular weight of 516.99 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide
PubChem CID4873902
Molecular FormulaC27H25ClN6O3
Molecular Weight516.99 g/mol
Exact Mass516.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)C=Cc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C27H25ClN6O3/c1-16-11-17(2)32-27(31-16)34-26(29-10-9-19-14-30-22-6-5-20(28)13-21(19)22)33-25(35)8-4-18-3-7-23-24(12-18)37-15-36-23/h3-8,11-14,30H,9-10,15H2,1-2H3,(H2,29,31,32,33,34,35)
InChIKeyIWFQAHDRKCMQJD-UHFFFAOYSA-N
XLogP4.80
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.99
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
CID 4873857
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 16584984
(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 7354498
(2R)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 7354497
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 4873851
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chlorophenyl)urea
CID 4873895
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2718739
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2-methoxyphenyl)urea
CID 17038140
(E)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 17038121
2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 4896847
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 16584818
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methylbenzamide
CID 16584828

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide (CID 4873902) is 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide is Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)C=Cc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide?
The InChIKey is IWFQAHDRKCMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O3/c1-16-11-17(2)32-27(31-16)34-26(29-10-9-19-14-30-22-6-5-20(28)13-21(19)22)33-25(35)8-4-18-3-7-23-24(12-18)37-15-36-23/h3-8,11-14,30H,9-10,15H2,1-2H3,(H2,29,31,32,33,34,35).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide has a molecular weight of 516.99 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 4873902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).