2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine

C22H19ClN4S — CID 108775751

IUPAC2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine
SMILESCc1ccc(-c2csc(-c3ccc(CNc4cc(C)nc(Cl)n4)cc3)n2)cc1
InChIInChI=1S/C22H19ClN4S/c1-14-3-7-17(8-4-14)19-13-28-21(26-19)18-9-5-16(6-10-18)12-24-20-11-15(2)25-22(23)27-20/h3-11,13H,12H2,1-2H3,(H,24,25,27)
InChIKeyUOJMAKSXMBQKTH-UHFFFAOYSA-N
MW406.94 g/mol
LogP6.15
Rot. Bonds5

About 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine

2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine (PubChem CID 108775751) has the molecular formula C22H19ClN4S and a molecular weight of 406.94 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine
PubChem CID108775751
Molecular FormulaC22H19ClN4S
Molecular Weight406.94 g/mol
Exact Mass406.10
IUPAC Name2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine
SMILESCc1ccc(-c2csc(-c3ccc(CNc4cc(C)nc(Cl)n4)cc3)n2)cc1
InChIInChI=1S/C22H19ClN4S/c1-14-3-7-17(8-4-14)19-13-28-21(26-19)18-9-5-16(6-10-18)12-24-20-11-15(2)25-22(23)27-20/h3-11,13H,12H2,1-2H3,(H,24,25,27)
InChIKeyUOJMAKSXMBQKTH-UHFFFAOYSA-N
XLogP6.15
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.94
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine (CID 108775751) is 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine is Cc1ccc(-c2csc(-c3ccc(CNc4cc(C)nc(Cl)n4)cc3)n2)cc1.
What is the InChIKey of 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
The InChIKey is UOJMAKSXMBQKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4S/c1-14-3-7-17(8-4-14)19-13-28-21(26-19)18-9-5-16(6-10-18)12-24-20-11-15(2)25-22(23)27-20/h3-11,13H,12H2,1-2H3,(H,24,25,27).
What are the key properties of 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine?
2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine has a molecular weight of 406.94 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 108775751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).