2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

C16H22N6O3S — CID 17435752

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SCc2nc(N)nc(N)n2)cc1OC
InChIInChI=1S/C16H22N6O3S/c1-9(26-8-13-20-15(17)22-16(18)21-13)14(23)19-7-10-4-5-11(24-2)12(6-10)25-3/h4-6,9H,7-8H2,1-3H3,(H,19,23)(H4,17,18,20,21,22)
InChIKeyGRACHSPNRSKZEM-UHFFFAOYSA-N
MW378.46 g/mol
LogP0.99
Rot. Bonds8

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 17435752) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
PubChem CID17435752
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)C(C)SCc2nc(N)nc(N)n2)cc1OC
InChIInChI=1S/C16H22N6O3S/c1-9(26-8-13-20-15(17)22-16(18)21-13)14(23)19-7-10-4-5-11(24-2)12(6-10)25-3/h4-6,9H,7-8H2,1-3H3,(H,19,23)(H4,17,18,20,21,22)
InChIKeyGRACHSPNRSKZEM-UHFFFAOYSA-N
XLogP0.99
TPSA138.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide with MolForge

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Related Compounds

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4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
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(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525
(2R)-2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 8883807
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-dimethoxyphenyl)methyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide (CID 17435752) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)C(C)SCc2nc(N)nc(N)n2)cc1OC.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is GRACHSPNRSKZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-9(26-8-13-20-15(17)22-16(18)21-13)14(23)19-7-10-4-5-11(24-2)12(6-10)25-3/h4-6,9H,7-8H2,1-3H3,(H,19,23)(H4,17,18,20,21,22).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide?
2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 378.46 g/mol, XLogP of 0.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 17435752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).