[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide

C19H19N5S — CID 127045586

IUPAC[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(NC#N)n3)s2)cc1
InChIInChI=1S/C19H19N5S/c1-3-4-5-14-6-8-15(9-7-14)18-23-13(2)17(25-18)16-10-11-21-19(24-16)22-12-20/h6-11H,3-5H2,1-2H3,(H,21,22,24)
InChIKeyBMMFBTXVYBZJLF-UHFFFAOYSA-N
MW349.46 g/mol
LogP4.81
Rot. Bonds6

About [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide

[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide (PubChem CID 127045586) has the molecular formula C19H19N5S and a molecular weight of 349.46 g/mol. Its IUPAC name is [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide.

Molecular Properties

Compound Name[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide
PubChem CID127045586
Molecular FormulaC19H19N5S
Molecular Weight349.46 g/mol
Exact Mass349.14
IUPAC Name[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(NC#N)n3)s2)cc1
InChIInChI=1S/C19H19N5S/c1-3-4-5-14-6-8-15(9-7-14)18-23-13(2)17(25-18)16-10-11-21-19(24-16)22-12-20/h6-11H,3-5H2,1-2H3,(H,21,22,24)
InChIKeyBMMFBTXVYBZJLF-UHFFFAOYSA-N
XLogP4.81
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide?
The IUPAC name of [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide (CID 127045586) is [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide.
What is the SMILES notation for [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide?
The canonical SMILES for [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide is CCCCc1ccc(-c2nc(C)c(-c3ccnc(NC#N)n3)s2)cc1.
What is the InChIKey of [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide?
The InChIKey is BMMFBTXVYBZJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5S/c1-3-4-5-14-6-8-15(9-7-14)18-23-13(2)17(25-18)16-10-11-21-19(24-16)22-12-20/h6-11H,3-5H2,1-2H3,(H,21,22,24).
What are the key properties of [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide?
[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide has a molecular weight of 349.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 127045586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).