N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine

C22H20ClN3S — CID 110659942

IUPACN-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4c(C)cc(C)cc4Cl)c23)cc1
InChIInChI=1S/C22H20ClN3S/c1-12-5-7-16(8-6-12)18-15(4)27-22-19(18)21(24-11-25-22)26-20-14(3)9-13(2)10-17(20)23/h5-11H,1-4H3,(H,24,25,26)
InChIKeyHCVYPUGBYYHRTD-UHFFFAOYSA-N
MW393.94 g/mol
LogP6.99
Rot. Bonds3

About N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine

N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 110659942) has the molecular formula C22H20ClN3S and a molecular weight of 393.94 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID110659942
Molecular FormulaC22H20ClN3S
Molecular Weight393.94 g/mol
Exact Mass393.11
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(-c2c(C)sc3ncnc(Nc4c(C)cc(C)cc4Cl)c23)cc1
InChIInChI=1S/C22H20ClN3S/c1-12-5-7-16(8-6-12)18-15(4)27-22-19(18)21(24-11-25-22)26-20-14(3)9-13(2)10-17(20)23/h5-11H,1-4H3,(H,24,25,26)
InChIKeyHCVYPUGBYYHRTD-UHFFFAOYSA-N
XLogP6.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.94
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 110659942) is N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2c(C)sc3ncnc(Nc4c(C)cc(C)cc4Cl)c23)cc1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is HCVYPUGBYYHRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3S/c1-12-5-7-16(8-6-12)18-15(4)27-22-19(18)21(24-11-25-22)26-20-14(3)9-13(2)10-17(20)23/h5-11H,1-4H3,(H,24,25,26).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 393.94 g/mol, XLogP of 6.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110659942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).