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

C25H25ClN6O2 — CID 15987537

IUPAC3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCOc1ccc2[nH]cc(CC/N=C(\NC(=O)c3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c2c1
InChIInChI=1S/C25H25ClN6O2/c1-15-11-16(2)30-25(29-15)32-24(31-23(33)17-5-4-6-19(26)12-17)27-10-9-18-14-28-22-8-7-20(34-3)13-21(18)22/h4-8,11-14,28H,9-10H2,1-3H3,(H2,27,29,30,31,32,33)
InChIKeyISVIGAFJIBSETF-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.68
Rot. Bonds6

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

3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (PubChem CID 15987537) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
PubChem CID15987537
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC Name3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
SMILESCOc1ccc2[nH]cc(CC/N=C(\NC(=O)c3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c2c1
InChIInChI=1S/C25H25ClN6O2/c1-15-11-16(2)30-25(29-15)32-24(31-23(33)17-5-4-6-19(26)12-17)27-10-9-18-14-28-22-8-7-20(34-3)13-21(18)22/h4-8,11-14,28H,9-10H2,1-3H3,(H2,27,29,30,31,32,33)
InChIKeyISVIGAFJIBSETF-UHFFFAOYSA-N
XLogP4.68
TPSA104.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.68
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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The IUPAC name of 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide (CID 15987537) is 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide.
What is the SMILES notation for 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The canonical SMILES for 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is COc1ccc2[nH]cc(CC/N=C(\NC(=O)c3cccc(Cl)c3)Nc3nc(C)cc(C)n3)c2c1.
What is the InChIKey of 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
The InChIKey is ISVIGAFJIBSETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-15-11-16(2)30-25(29-15)32-24(31-23(33)17-5-4-6-19(26)12-17)27-10-9-18-14-28-22-8-7-20(34-3)13-21(18)22/h4-8,11-14,28H,9-10H2,1-3H3,(H2,27,29,30,31,32,33).
What are the key properties of 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide?
3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide has a molecular weight of 476.97 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]benzamide is sourced from PubChem (CID 15987537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).