5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine

C11H16FN7S — CID 72917250

IUPAC5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCCSc2nncn2C)ncc1F
InChIInChI=1S/C11H16FN7S/c1-18(2)9-8(12)6-14-10(16-9)13-4-5-20-11-17-15-7-19(11)3/h6-7H,4-5H2,1-3H3,(H,13,14,16)
InChIKeyZUHPIUIGXYXYRI-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.01
Rot. Bonds6

About 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine

5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine (PubChem CID 72917250) has the molecular formula C11H16FN7S and a molecular weight of 297.36 g/mol. Its IUPAC name is 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
PubChem CID72917250
Molecular FormulaC11H16FN7S
Molecular Weight297.36 g/mol
Exact Mass297.12
IUPAC Name5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCCSc2nncn2C)ncc1F
InChIInChI=1S/C11H16FN7S/c1-18(2)9-8(12)6-14-10(16-9)13-4-5-20-11-17-15-7-19(11)3/h6-7H,4-5H2,1-3H3,(H,13,14,16)
InChIKeyZUHPIUIGXYXYRI-UHFFFAOYSA-N
XLogP1.01
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine (CID 72917250) is 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine is CN(C)c1nc(NCCSc2nncn2C)ncc1F.
What is the InChIKey of 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is ZUHPIUIGXYXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN7S/c1-18(2)9-8(12)6-14-10(16-9)13-4-5-20-11-17-15-7-19(11)3/h6-7H,4-5H2,1-3H3,(H,13,14,16).
What are the key properties of 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine?
5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 297.36 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 72917250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).