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

C19H22N6S — CID 127045442

IUPAC2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(N=C(N)N)n3)s2)cc1
InChIInChI=1S/C19H22N6S/c1-3-4-5-13-6-8-14(9-7-13)17-23-12(2)16(26-17)15-10-11-22-19(24-15)25-18(20)21/h6-11H,3-5H2,1-2H3,(H4,20,21,22,24,25)
InChIKeySJBDYAIBZLZERC-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.82
Rot. Bonds6

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

2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine (PubChem CID 127045442) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine
PubChem CID127045442
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(N=C(N)N)n3)s2)cc1
InChIInChI=1S/C19H22N6S/c1-3-4-5-13-6-8-14(9-7-13)17-23-12(2)16(26-17)15-10-11-22-19(24-15)25-18(20)21/h6-11H,3-5H2,1-2H3,(H4,20,21,22,24,25)
InChIKeySJBDYAIBZLZERC-UHFFFAOYSA-N
XLogP3.82
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine?
The IUPAC name of 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine (CID 127045442) is 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine.
What is the SMILES notation for 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine?
The canonical SMILES for 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine is CCCCc1ccc(-c2nc(C)c(-c3ccnc(N=C(N)N)n3)s2)cc1.
What is the InChIKey of 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine?
The InChIKey is SJBDYAIBZLZERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S/c1-3-4-5-13-6-8-14(9-7-13)17-23-12(2)16(26-17)15-10-11-22-19(24-15)25-18(20)21/h6-11H,3-5H2,1-2H3,(H4,20,21,22,24,25).
What are the key properties of 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine?
2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine has a molecular weight of 366.49 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]guanidine is sourced from PubChem (CID 127045442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).