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

C26H28N6O3 — CID 15987544

IUPACN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide
SMILESCOc1ccc2[nH]cc(CC/N=C(\NC(=O)c3ccccc3OC)Nc3nc(C)cc(C)n3)c2c1
InChIInChI=1S/C26H28N6O3/c1-16-13-17(2)30-26(29-16)32-25(31-24(33)20-7-5-6-8-23(20)35-4)27-12-11-18-15-28-22-10-9-19(34-3)14-21(18)22/h5-10,13-15,28H,11-12H2,1-4H3,(H2,27,29,30,31,32,33)
InChIKeyZBPVDNTXOROCHW-UHFFFAOYSA-N
MW472.55 g/mol
LogP4.03
Rot. Bonds7

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

N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide (PubChem CID 15987544) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide
PubChem CID15987544
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC NameN-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide
SMILESCOc1ccc2[nH]cc(CC/N=C(\NC(=O)c3ccccc3OC)Nc3nc(C)cc(C)n3)c2c1
InChIInChI=1S/C26H28N6O3/c1-16-13-17(2)30-26(29-16)32-25(31-24(33)20-7-5-6-8-23(20)35-4)27-12-11-18-15-28-22-10-9-19(34-3)14-21(18)22/h5-10,13-15,28H,11-12H2,1-4H3,(H2,27,29,30,31,32,33)
InChIKeyZBPVDNTXOROCHW-UHFFFAOYSA-N
XLogP4.03
TPSA113.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 54.03
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'}

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Related Compounds

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CID 25218597
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Frequently Asked Questions

What is the IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide?
The IUPAC name of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide (CID 15987544) is N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide.
What is the SMILES notation for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide?
The canonical SMILES for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide is COc1ccc2[nH]cc(CC/N=C(\NC(=O)c3ccccc3OC)Nc3nc(C)cc(C)n3)c2c1.
What is the InChIKey of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide?
The InChIKey is ZBPVDNTXOROCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-13-17(2)30-26(29-16)32-25(31-24(33)20-7-5-6-8-23(20)35-4)27-12-11-18-15-28-22-10-9-19(34-3)14-21(18)22/h5-10,13-15,28H,11-12H2,1-4H3,(H2,27,29,30,31,32,33).
What are the key properties of N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide?
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide has a molecular weight of 472.55 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]-2-methoxybenzamide is sourced from PubChem (CID 15987544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).