5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine

C23H21ClN4S — CID 108772072

IUPAC5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2ccc(-c3csc(C)n3)cc2)n1
InChIInChI=1S/C23H21ClN4S/c1-14-21(12-17-4-8-19(24)9-5-17)23(26-15(2)25-14)28-20-10-6-18(7-11-20)22-13-29-16(3)27-22/h4-11,13H,12H2,1-3H3,(H,25,26,28)
InChIKeyGVSZQCUNVJWOBN-UHFFFAOYSA-N
MW420.97 g/mol
LogP6.51
Rot. Bonds5

About 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine

5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 108772072) has the molecular formula C23H21ClN4S and a molecular weight of 420.97 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID108772072
Molecular FormulaC23H21ClN4S
Molecular Weight420.97 g/mol
Exact Mass420.12
IUPAC Name5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2ccc(-c3csc(C)n3)cc2)n1
InChIInChI=1S/C23H21ClN4S/c1-14-21(12-17-4-8-19(24)9-5-17)23(26-15(2)25-14)28-20-10-6-18(7-11-20)22-13-29-16(3)27-22/h4-11,13H,12H2,1-3H3,(H,25,26,28)
InChIKeyGVSZQCUNVJWOBN-UHFFFAOYSA-N
XLogP6.51
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]pyrimidin-4-amine
CID 108779643
2,6-dimethyl-5-[(4-methylphenyl)methyl]-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779589
4-(4-ethylphenyl)-2-methyl-1,3-thiazole
CID 19240269
N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 108777928
N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
CID 108777792
5-benzyl-2,6-dimethyl-N-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779811
[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]methanol
CID 118713961
5-[(4-chlorophenyl)methyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2,6-dimethylpyrimidin-4-amine
CID 108778080
5-benzyl-2,6-dimethyl-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-4-amine
CID 108773237
4-chloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzenesulfonamide
CID 108780120
4-N-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1-N-(6-methylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773997
2-[[5-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-1,3,4-thiadiazol-2-yl]methyl]isoindole-1,3-dione
CID 108773866

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine (CID 108772072) is 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2ccc(-c3csc(C)n3)cc2)n1.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is GVSZQCUNVJWOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4S/c1-14-21(12-17-4-8-19(24)9-5-17)23(26-15(2)25-14)28-20-10-6-18(7-11-20)22-13-29-16(3)27-22/h4-11,13H,12H2,1-3H3,(H,25,26,28).
What are the key properties of 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine?
5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 420.97 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 108772072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).