2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide

C25H25ClN6O2 — CID 4896847

IUPAC2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C25H25ClN6O2/c1-16-13-17(2)30-25(29-16)32-24(31-23(33)15-34-20-9-7-19(26)8-10-20)27-12-11-18-14-28-22-6-4-3-5-21(18)22/h3-10,13-14,28H,11-12,15H2,1-2H3,(H2,27,29,30,31,32,33)
InChIKeyOAENUCVGSVGYNS-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.43
Rot. Bonds7

About 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide

2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide (PubChem CID 4896847) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
PubChem CID4896847
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)COc2ccc(Cl)cc2)n1
InChIInChI=1S/C25H25ClN6O2/c1-16-13-17(2)30-25(29-16)32-24(31-23(33)15-34-20-9-7-19(26)8-10-20)27-12-11-18-14-28-22-6-4-3-5-21(18)22/h3-10,13-14,28H,11-12,15H2,1-2H3,(H2,27,29,30,31,32,33)
InChIKeyOAENUCVGSVGYNS-UHFFFAOYSA-N
XLogP4.43
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chlorophenyl)urea
CID 4873895
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-phenylthiourea
CID 16585037
1-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2-methoxyphenyl)urea
CID 17038140
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354
(2R)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 7354497
(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 7354498
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 4873851
(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
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(6-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 4873834
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(4-methylphenyl)sulfanylacetamide
CID 17354835
1-(1-adamantyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]urea
CID 17089885

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide (CID 4896847) is 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide is Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccccc23)NC(=O)COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide?
The InChIKey is OAENUCVGSVGYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-16-13-17(2)30-25(29-16)32-24(31-23(33)15-34-20-9-7-19(26)8-10-20)27-12-11-18-14-28-22-6-4-3-5-21(18)22/h3-10,13-14,28H,11-12,15H2,1-2H3,(H2,27,29,30,31,32,33).
What are the key properties of 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide?
2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide has a molecular weight of 476.97 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]acetamide is sourced from PubChem (CID 4896847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).