2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide

C12H13FN6OS — CID 17400774

IUPAC2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1F
InChIInChI=1S/C12H13FN6OS/c1-6(21-12-18-10(14)17-11(15)19-12)9(20)16-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,16,20)(H4,14,15,17,18,19)
InChIKeyVDCKCCQZFWQAGE-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.29
Rot. Bonds4

About 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide

2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide (PubChem CID 17400774) has the molecular formula C12H13FN6OS and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
PubChem CID17400774
Molecular FormulaC12H13FN6OS
Molecular Weight308.34 g/mol
Exact Mass308.09
IUPAC Name2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
SMILESCC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1F
InChIInChI=1S/C12H13FN6OS/c1-6(21-12-18-10(14)17-11(15)19-12)9(20)16-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,16,20)(H4,14,15,17,18,19)
InChIKeyVDCKCCQZFWQAGE-UHFFFAOYSA-N
XLogP1.29
TPSA119.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide (CID 17400774) is 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide is CC(Sc1nc(N)nc(N)n1)C(=O)Nc1ccccc1F.
What is the InChIKey of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide?
The InChIKey is VDCKCCQZFWQAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN6OS/c1-6(21-12-18-10(14)17-11(15)19-12)9(20)16-8-5-3-2-4-7(8)13/h2-6H,1H3,(H,16,20)(H4,14,15,17,18,19).
What are the key properties of 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide?
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide has a molecular weight of 308.34 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 17400774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).