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

C22H27ClN6O — CID 4873857

IUPACN-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C22H27ClN6O/c1-13-10-14(2)27-21(26-13)29-20(28-19(30)22(3,4)5)24-9-8-15-12-25-18-7-6-16(23)11-17(15)18/h6-7,10-12,25H,8-9H2,1-5H3,(H2,24,26,27,28,29,30)
InChIKeySDCLJRVKBVTNGE-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.40
Rot. Bonds4

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

N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide (PubChem CID 4873857) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
PubChem CID4873857
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC NameN-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide
SMILESCc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C22H27ClN6O/c1-13-10-14(2)27-21(26-13)29-20(28-19(30)22(3,4)5)24-9-8-15-12-25-18-7-6-16(23)11-17(15)18/h6-7,10-12,25H,8-9H2,1-5H3,(H2,24,26,27,28,29,30)
InChIKeySDCLJRVKBVTNGE-UHFFFAOYSA-N
XLogP4.40
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.40
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

(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
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'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2-methoxyphenyl)urea
CID 17038140
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4873887
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
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamimidoyl]acetamide
CID 6493354
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-4-methylbenzamide
CID 16584818
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]-2-methylbenzamide
CID 16584828
N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-(methylamino)benzamide
CID 16584833

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]-2,2-dimethylpropanamide?
The IUPAC name of N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide (CID 4873857) is N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide is Cc1cc(C)nc(N/C(=N/CCc2c[nH]c3ccc(Cl)cc23)NC(=O)C(C)(C)C)n1.
What is the InChIKey of N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide?
The InChIKey is SDCLJRVKBVTNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-13-10-14(2)27-21(26-13)29-20(28-19(30)22(3,4)5)24-9-8-15-12-25-18-7-6-16(23)11-17(15)18/h6-7,10-12,25H,8-9H2,1-5H3,(H2,24,26,27,28,29,30).
What are the key properties of N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide?
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2,2-dimethylpropanamide has a molecular weight of 426.95 g/mol, XLogP of 4.40, 4 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 4873857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).