2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine

C23H31N5O2S — CID 122492018

IUPAC2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine
SMILESCCCCOc1cc(-c2nc(CCc3nc(N)cc(N)n3)c(CCC)s2)ccc1OC
InChIInChI=1S/C23H31N5O2S/c1-4-6-12-30-18-13-15(8-10-17(18)29-3)23-26-16(19(31-23)7-5-2)9-11-22-27-20(24)14-21(25)28-22/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H4,24,25,27,28)
InChIKeyDOEHRFKYBFMADS-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.69
Rot. Bonds11

About 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine

2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine (PubChem CID 122492018) has the molecular formula C23H31N5O2S and a molecular weight of 441.60 g/mol. Its IUPAC name is 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine
PubChem CID122492018
Molecular FormulaC23H31N5O2S
Molecular Weight441.60 g/mol
Exact Mass441.22
IUPAC Name2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine
SMILESCCCCOc1cc(-c2nc(CCc3nc(N)cc(N)n3)c(CCC)s2)ccc1OC
InChIInChI=1S/C23H31N5O2S/c1-4-6-12-30-18-13-15(8-10-17(18)29-3)23-26-16(19(31-23)7-5-2)9-11-22-27-20(24)14-21(25)28-22/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H4,24,25,27,28)
InChIKeyDOEHRFKYBFMADS-UHFFFAOYSA-N
XLogP4.69
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine with MolForge

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

Launch Full Analysis

Related Compounds

2-(4,6-diaminopyrimidin-2-yl)-1-[2-[3-(2-hydroxy-2-methylpropoxy)-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethane-1,1-diol
CID 122492005
[2-(3-bromo-4-methoxyphenyl)-4-propyl-1,3-thiazol-5-yl]methanamine
CID 106951176
[2-(4-methoxy-3-propoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanethiol
CID 82427260
[2-(3-ethoxy-4-methoxyphenyl)-4-ethyl-1,3-thiazol-5-yl]methanethiol
CID 82430204
2-[(1S)-1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethyl]sulfanyl-6-methylpyrimidin-4-amine
CID 159922158
2-[[2-(4-methoxy-3-propoxyphenyl)-5-methyl-1,3-thiazol-4-yl]methylsulfanyl]pyrimidin-4-amine
CID 129286646
5-(4-butoxy-3-methoxyphenyl)-1,3-thiazol-2-amine
CID 164893864
5-(4-methoxy-3-pentoxyphenyl)-4-methyl-1,3-thiazol-2-amine
CID 82160764
2-[(1S)-1-[5-ethyl-2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-4-yl]ethyl]sulfanylpyrimidine-4,6-diamine
CID 122491374
2-[1-[2-[3-[2-(azetidin-1-yl)ethoxy]-4-methoxyphenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine;2-[1-[2-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-5-propyl-1,3-thiazol-4-yl]ethylsulfanyl]-6-methylpyrimidin-4-amine
CID 159841758
[5-(3-butoxy-4-methoxyphenyl)-4-methyl-1,3-thiazol-2-yl]hydrazine
CID 94775314
2-butoxy-5-(4,5-dimethyl-1,3-thiazol-2-yl)aniline
CID 82152374

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine (CID 122492018) is 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine is CCCCOc1cc(-c2nc(CCc3nc(N)cc(N)n3)c(CCC)s2)ccc1OC.
What is the InChIKey of 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine?
The InChIKey is DOEHRFKYBFMADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2S/c1-4-6-12-30-18-13-15(8-10-17(18)29-3)23-26-16(19(31-23)7-5-2)9-11-22-27-20(24)14-21(25)28-22/h8,10,13-14H,4-7,9,11-12H2,1-3H3,(H4,24,25,27,28).
What are the key properties of 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine?
2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine has a molecular weight of 441.60 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-butoxy-4-methoxyphenyl)-5-propyl-1,3-thiazol-4-yl]ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 122492018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).