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

C25H25ClN6O — CID 15987534

IUPACN-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)c2ccccc2C)n1
InChIInChI=1S/C25H25ClN6O/c1-15-6-4-5-7-20(15)23(33)31-24(32-25-29-16(2)12-17(3)30-25)27-11-10-18-14-28-22-9-8-19(26)13-21(18)22/h4-9,12-14,28H,10-11H2,1-3H3,(H2,27,29,30,31,32,33)
InChIKeyNJKBNGKUTKHAFT-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.98
Rot. Bonds5

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

N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide (PubChem CID 15987534) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide
PubChem CID15987534
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC NameN-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)c2ccccc2C)n1
InChIInChI=1S/C25H25ClN6O/c1-15-6-4-5-7-20(15)23(33)31-24(32-25-29-16(2)12-17(3)30-25)27-11-10-18-14-28-22-9-8-19(26)13-21(18)22/h4-9,12-14,28H,10-11H2,1-3H3,(H2,27,29,30,31,32,33)
InChIKeyNJKBNGKUTKHAFT-UHFFFAOYSA-N
XLogP4.98
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Thz1
CID 73602827
Thz531
CID 118025540
Mevociclib
CID 118426108
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N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
CID 155513138
4-tert-butyl-N-[2-methyl-3-[5-[[methyl(prop-2-enoyl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide?
The IUPAC name of N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide (CID 15987534) is N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide.
What is the SMILES notation for N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide?
The canonical SMILES for N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide is Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)c2ccccc2C)n1.
What is the InChIKey of N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide?
The InChIKey is NJKBNGKUTKHAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-15-6-4-5-7-20(15)23(33)31-24(32-25-29-16(2)12-17(3)30-25)27-11-10-18-14-28-22-9-8-19(26)13-21(18)22/h4-9,12-14,28H,10-11H2,1-3H3,(H2,27,29,30,31,32,33).
What are the key properties of N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide?
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide has a molecular weight of 460.97 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbenzamide is sourced from PubChem (CID 15987534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).