1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea

C13H19N7OS — CID 18584285

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea
SMILESCc1cc(C)nc(NC(=O)NCCCSc2nncn2C)n1
InChIInChI=1S/C13H19N7OS/c1-9-7-10(2)17-11(16-9)18-12(21)14-5-4-6-22-13-19-15-8-20(13)3/h7-8H,4-6H2,1-3H3,(H2,14,16,17,18,21)
InChIKeyCEUWCRIOCNRDKV-UHFFFAOYSA-N
MW321.41 g/mol
LogP1.53
Rot. Bonds6

About 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea

1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea (PubChem CID 18584285) has the molecular formula C13H19N7OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea
PubChem CID18584285
Molecular FormulaC13H19N7OS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea
SMILESCc1cc(C)nc(NC(=O)NCCCSc2nncn2C)n1
InChIInChI=1S/C13H19N7OS/c1-9-7-10(2)17-11(16-9)18-12(21)14-5-4-6-22-13-19-15-8-20(13)3/h7-8H,4-6H2,1-3H3,(H2,14,16,17,18,21)
InChIKeyCEUWCRIOCNRDKV-UHFFFAOYSA-N
XLogP1.53
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 1457998
2-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(4H-1,2,4-triazol-4-yl)acetamide
CID 899467
2-[[5-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3146090
N-butyl-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]propanamide
CID 3235820
1-(4,6-dimethylpyrimidin-2-yl)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}piperidin-4-amine
CID 72933985
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 3822989
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 757645
2-({5,7-Dimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-2-YL}sulfanyl)-N-propylacetamide
CID 2302369
N-butyl-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2302370
N-[3-(diethylamino)propyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 3434904
N-[2-(dimethylamino)ethyl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 3434907
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-propylpropanamide
CID 3638000

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea (CID 18584285) is 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea is Cc1cc(C)nc(NC(=O)NCCCSc2nncn2C)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea?
The InChIKey is CEUWCRIOCNRDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7OS/c1-9-7-10(2)17-11(16-9)18-12(21)14-5-4-6-22-13-19-15-8-20(13)3/h7-8H,4-6H2,1-3H3,(H2,14,16,17,18,21).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea?
1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea has a molecular weight of 321.41 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propyl]urea is sourced from PubChem (CID 18584285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).