N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine

C19H16ClN5S2 — CID 108777792

IUPACN-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2nnc(-c3cccs3)s2)n1
InChIInChI=1S/C19H16ClN5S2/c1-11-15(10-13-5-7-14(20)8-6-13)17(22-12(2)21-11)23-19-25-24-18(27-19)16-4-3-9-26-16/h3-9H,10H2,1-2H3,(H,21,22,23,25)
InChIKeyRBLQONPYUCPWCS-UHFFFAOYSA-N
MW413.96 g/mol
LogP5.66
Rot. Bonds5

About N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine

N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine (PubChem CID 108777792) has the molecular formula C19H16ClN5S2 and a molecular weight of 413.96 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
PubChem CID108777792
Molecular FormulaC19H16ClN5S2
Molecular Weight413.96 g/mol
Exact Mass413.05
IUPAC NameN-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
SMILESCc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2nnc(-c3cccs3)s2)n1
InChIInChI=1S/C19H16ClN5S2/c1-11-15(10-13-5-7-14(20)8-6-13)17(22-12(2)21-11)23-19-25-24-18(27-19)16-4-3-9-26-16/h3-9H,10H2,1-2H3,(H,21,22,23,25)
InChIKeyRBLQONPYUCPWCS-UHFFFAOYSA-N
XLogP5.66
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-[2-(2-methylphenyl)-1,3-thiazol-4-yl]phenyl]pyrimidin-4-amine
CID 108779643
5-[(4-chlorophenyl)methyl]-2,6-dimethyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108772072
2-chloro-5-thiophen-2-yl-1,3,4-thiadiazole
CID 14091186
1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-diamine
CID 108777594
N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-amine
CID 108775625
N-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 108777928
5-[(4-chlorophenyl)methyl]-N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-2,6-dimethylpyrimidin-4-amine
CID 108778080
2-[[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]amino]-4,5-dimethylfuran-3-carbonitrile
CID 108776475
2-[(4-chlorophenyl)methyl]-5-methyl-4-thiophen-2-yl-1H-imidazole
CID 71145033
2,6-dimethyl-5-[(4-methylphenyl)methyl]-N-[4-(5-methyl-2-phenyl-1,3-thiazol-4-yl)phenyl]pyrimidin-4-amine
CID 108779589
N-(6-chloro-5-nitropyrimidin-4-yl)-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine
CID 108777796

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine (CID 108777792) is N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine is Cc1nc(C)c(Cc2ccc(Cl)cc2)c(Nc2nnc(-c3cccs3)s2)n1.
What is the InChIKey of N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
The InChIKey is RBLQONPYUCPWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5S2/c1-11-15(10-13-5-7-14(20)8-6-13)17(22-12(2)21-11)23-19-25-24-18(27-19)16-4-3-9-26-16/h3-9H,10H2,1-2H3,(H,21,22,23,25).
What are the key properties of N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine?
N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine has a molecular weight of 413.96 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-5-thiophen-2-yl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 108777792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).