6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine

C12H13ClN4S — CID 63024131

IUPAC6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NC1CCCc2sccc21
InChIInChI=1S/C12H13ClN4S/c13-11-10(14)12(16-6-15-11)17-8-2-1-3-9-7(8)4-5-18-9/h4-6,8H,1-3,14H2,(H,15,16,17)
InChIKeyKWXWYYLCSWORDU-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.26
Rot. Bonds2

About 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine

6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine (PubChem CID 63024131) has the molecular formula C12H13ClN4S and a molecular weight of 280.78 g/mol. Its IUPAC name is 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine
PubChem CID63024131
Molecular FormulaC12H13ClN4S
Molecular Weight280.78 g/mol
Exact Mass280.05
IUPAC Name6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NC1CCCc2sccc21
InChIInChI=1S/C12H13ClN4S/c13-11-10(14)12(16-6-15-11)17-8-2-1-3-9-7(8)4-5-18-9/h4-6,8H,1-3,14H2,(H,15,16,17)
InChIKeyKWXWYYLCSWORDU-UHFFFAOYSA-N
XLogP3.26
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-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

6-chloro-5-propan-2-yl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-4-amine
CID 63728708
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,7-diamine
CID 65336937
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine
CID 64588910
6-N,5-dimethyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,6-diamine
CID 80824800
3,5-dichloro-6-hydrazinyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyridin-2-amine
CID 102761994
6-methoxy-5-methyl-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidin-4-amine
CID 66327688
4-chloro-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)phthalazin-1-amine
CID 62843915
[(4R,6R)-4-[(5-amino-6-chloropyrimidin-4-yl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophen-6-yl]methanol
CID 101483160
5-methyl-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824547
5-bromo-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80824799
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-2,4-diamine
CID 80825322
N-(4-bromo-2,3-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 107787596

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine (CID 63024131) is 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1NC1CCCc2sccc21.
What is the InChIKey of 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine?
The InChIKey is KWXWYYLCSWORDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4S/c13-11-10(14)12(16-6-15-11)17-8-2-1-3-9-7(8)4-5-18-9/h4-6,8H,1-3,14H2,(H,15,16,17).
What are the key properties of 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine?
6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine has a molecular weight of 280.78 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 63024131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).