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

C23H30N6S — CID 127045443

IUPAC2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(N=C(N(C)C)N(C)C)n3)s2)cc1
InChIInChI=1S/C23H30N6S/c1-7-8-9-17-10-12-18(13-11-17)21-25-16(2)20(30-21)19-14-15-24-22(26-19)27-23(28(3)4)29(5)6/h10-15H,7-9H2,1-6H3
InChIKeyJVTADDSVCZHGNJ-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.03
Rot. Bonds6

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

2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine (PubChem CID 127045443) has the molecular formula C23H30N6S and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine.

Molecular Properties

Compound Name2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine
PubChem CID127045443
Molecular FormulaC23H30N6S
Molecular Weight422.60 g/mol
Exact Mass422.23
IUPAC Name2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine
SMILESCCCCc1ccc(-c2nc(C)c(-c3ccnc(N=C(N(C)C)N(C)C)n3)s2)cc1
InChIInChI=1S/C23H30N6S/c1-7-8-9-17-10-12-18(13-11-17)21-25-16(2)20(30-21)19-14-15-24-22(26-19)27-23(28(3)4)29(5)6/h10-15H,7-9H2,1-6H3
InChIKeyJVTADDSVCZHGNJ-UHFFFAOYSA-N
XLogP5.03
TPSA57.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine?
The IUPAC name of 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine (CID 127045443) is 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine.
What is the SMILES notation for 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine?
The canonical SMILES for 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine is CCCCc1ccc(-c2nc(C)c(-c3ccnc(N=C(N(C)C)N(C)C)n3)s2)cc1.
What is the InChIKey of 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine?
The InChIKey is JVTADDSVCZHGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6S/c1-7-8-9-17-10-12-18(13-11-17)21-25-16(2)20(30-21)19-14-15-24-22(26-19)27-23(28(3)4)29(5)6/h10-15H,7-9H2,1-6H3.
What are the key properties of 2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine?
2-[4-[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine has a molecular weight of 422.60 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 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]-1,1,3,3-tetramethylguanidine is sourced from PubChem (CID 127045443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).