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

C22H27ClN6O — CID 7354498

IUPAC(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N/C(=N\CCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1
InChIInChI=1S/C22H27ClN6O/c1-5-13(2)20(30)28-21(29-22-26-14(3)10-15(4)27-22)24-9-8-16-12-25-19-7-6-17(23)11-18(16)19/h6-7,10-13,25H,5,8-9H2,1-4H3,(H2,24,26,27,28,29,30)/t13-/m0/s1
InChIKeyRBZVAAQCBKIROA-ZDUSSCGKSA-N
MW426.95 g/mol
LogP4.40
Rot. Bonds6

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

(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide (PubChem CID 7354498) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
PubChem CID7354498
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
SMILESCC[C@H](C)C(=O)N/C(=N\CCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1
InChIInChI=1S/C22H27ClN6O/c1-5-13(2)20(30)28-21(29-22-26-14(3)10-15(4)27-22)24-9-8-16-12-25-19-7-6-17(23)11-18(16)19/h6-7,10-13,25H,5,8-9H2,1-4H3,(H2,24,26,27,28,29,30)/t13-/m0/s1
InChIKeyRBZVAAQCBKIROA-ZDUSSCGKSA-N
XLogP4.40
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
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
N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide
CID 4873851
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'-[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-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-ethylhexanamide
CID 16583845
(2S)-N-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]-2-phenylpropanamide
CID 27818581
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
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]-4-methylbenzamide
CID 16584818

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide?
The IUPAC name of (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide (CID 7354498) is (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide?
The canonical SMILES for (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide is CC[C@H](C)C(=O)N/C(=N\CCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1.
What is the InChIKey of (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide?
The InChIKey is RBZVAAQCBKIROA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-5-13(2)20(30)28-21(29-22-26-14(3)10-15(4)27-22)24-9-8-16-12-25-19-7-6-17(23)11-18(16)19/h6-7,10-13,25H,5,8-9H2,1-4H3,(H2,24,26,27,28,29,30)/t13-/m0/s1.
What are the key properties of (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide?
(2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide has a molecular weight of 426.95 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[N'-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-2-methylbutanamide is sourced from PubChem (CID 7354498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).