6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine

C26H31ClN5OS+ — CID 123965338

IUPAC6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine
SMILESCCc1nc(C)c(CNc2nc(OCCCc3ccc4c([n+]3C)CC=CC=C4)nc(Cl)c2C)s1
InChIInChI=1S/C26H31ClN5OS/c1-5-23-29-18(3)22(34-23)16-28-25-17(2)24(27)30-26(31-25)33-15-9-11-20-14-13-19-10-7-6-8-12-21(19)32(20)4/h6-8,10,13-14H,5,9,11-12,15-16H2,1-4H3,(H,28,30,31)/q+1
InChIKeyKIUYUJPIVVJLFM-UHFFFAOYSA-N
MW497.09 g/mol
LogP5.34
Rot. Bonds9

About 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine

6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine (PubChem CID 123965338) has the molecular formula C26H31ClN5OS+ and a molecular weight of 497.09 g/mol. Its IUPAC name is 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine
PubChem CID123965338
Molecular FormulaC26H31ClN5OS+
Molecular Weight497.09 g/mol
Exact Mass496.19
IUPAC Name6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine
SMILESCCc1nc(C)c(CNc2nc(OCCCc3ccc4c([n+]3C)CC=CC=C4)nc(Cl)c2C)s1
InChIInChI=1S/C26H31ClN5OS/c1-5-23-29-18(3)22(34-23)16-28-25-17(2)24(27)30-26(31-25)33-15-9-11-20-14-13-19-10-7-6-8-12-21(19)32(20)4/h6-8,10,13-14H,5,9,11-12,15-16H2,1-4H3,(H,28,30,31)/q+1
InChIKeyKIUYUJPIVVJLFM-UHFFFAOYSA-N
XLogP5.34
TPSA63.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.09
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine 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 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine (CID 123965338) is 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine is CCc1nc(C)c(CNc2nc(OCCCc3ccc4c([n+]3C)CC=CC=C4)nc(Cl)c2C)s1.
What is the InChIKey of 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine?
The InChIKey is KIUYUJPIVVJLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN5OS/c1-5-23-29-18(3)22(34-23)16-28-25-17(2)24(27)30-26(31-25)33-15-9-11-20-14-13-19-10-7-6-8-12-21(19)32(20)4/h6-8,10,13-14H,5,9,11-12,15-16H2,1-4H3,(H,28,30,31)/q+1.
What are the key properties of 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine?
6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine has a molecular weight of 497.09 g/mol, XLogP of 5.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-[3-(1-methyl-9H-cyclohepta[b]pyridin-1-ium-2-yl)propoxy]pyrimidin-4-amine is sourced from PubChem (CID 123965338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).