1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea

C17H20N8OS — CID 18584286

IUPAC1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea
SMILESCc1cc(C)nc(NC(=O)NCCCSc2nnnn2-c2ccccc2)n1
InChIInChI=1S/C17H20N8OS/c1-12-11-13(2)20-15(19-12)21-16(26)18-9-6-10-27-17-22-23-24-25(17)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,18,19,20,21,26)
InChIKeyVIALIVKXEJMSRS-UHFFFAOYSA-N
MW384.47 g/mol
LogP2.37
Rot. Bonds7

About 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea

1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea (PubChem CID 18584286) has the molecular formula C17H20N8OS and a molecular weight of 384.47 g/mol. Its IUPAC name is 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea.

Molecular Properties

Compound Name1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea
PubChem CID18584286
Molecular FormulaC17H20N8OS
Molecular Weight384.47 g/mol
Exact Mass384.15
IUPAC Name1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea
SMILESCc1cc(C)nc(NC(=O)NCCCSc2nnnn2-c2ccccc2)n1
InChIInChI=1S/C17H20N8OS/c1-12-11-13(2)20-15(19-12)21-16(26)18-9-6-10-27-17-22-23-24-25(17)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,18,19,20,21,26)
InChIKeyVIALIVKXEJMSRS-UHFFFAOYSA-N
XLogP2.37
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
N-(2-methoxyethyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
CID 62578744
5-heptylsulfanyl-1-phenyltetrazole
CID 141458526
4-(1-phenyltetrazol-5-yl)sulfanyl-N-propylbutan-1-amine
CID 62579162
N-(5-chloro-2-methylphenyl)-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 23775373
ethyl 2-amino-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035562
4-[[3-(5-methylsulfanyltetrazol-1-yl)phenyl]carbamoylamino]butanoic acid
CID 122078184
N,N-dimethyl-3-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 18731478
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
methyl 2-(methylamino)-4-(1-phenyltetrazol-5-yl)sulfanylbutanoate
CID 63035385

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea?
The IUPAC name of 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea (CID 18584286) is 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea.
What is the SMILES notation for 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea?
The canonical SMILES for 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea is Cc1cc(C)nc(NC(=O)NCCCSc2nnnn2-c2ccccc2)n1.
What is the InChIKey of 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea?
The InChIKey is VIALIVKXEJMSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8OS/c1-12-11-13(2)20-15(19-12)21-16(26)18-9-6-10-27-17-22-23-24-25(17)14-7-4-3-5-8-14/h3-5,7-8,11H,6,9-10H2,1-2H3,(H2,18,19,20,21,26).
What are the key properties of 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea?
1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea has a molecular weight of 384.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethylpyrimidin-2-yl)-3-[3-(1-phenyltetrazol-5-yl)sulfanylpropyl]urea is sourced from PubChem (CID 18584286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).