2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine

C17H18ClN5S — CID 71891438

IUPAC2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2c(C)nn(Cc3ccccc3)c2Cl)n1
InChIInChI=1S/C17H18ClN5S/c1-11-8-15(19)21-17(20-11)24-10-14-12(2)22-23(16(14)18)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyUNOVNGMXPPZXCO-UHFFFAOYSA-N
MW359.89 g/mol
LogP3.87
Rot. Bonds5

About 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine

2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine (PubChem CID 71891438) has the molecular formula C17H18ClN5S and a molecular weight of 359.89 g/mol. Its IUPAC name is 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
PubChem CID71891438
Molecular FormulaC17H18ClN5S
Molecular Weight359.89 g/mol
Exact Mass359.10
IUPAC Name2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
SMILESCc1cc(N)nc(SCc2c(C)nn(Cc3ccccc3)c2Cl)n1
InChIInChI=1S/C17H18ClN5S/c1-11-8-15(19)21-17(20-11)24-10-14-12(2)22-23(16(14)18)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H2,19,20,21)
InChIKeyUNOVNGMXPPZXCO-UHFFFAOYSA-N
XLogP3.87
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-2H-triazolo[4,5-d]pyrimidin-5-amine
CID 130365206
2-benzylsulfanyl-4,6-dimethylpyrimidine
CID 716895
6-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]pyrimidin-4-amine
CID 47424857
2-[(2,3-dichlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 107091751
6-methyl-2-(2-phenoxyethylsulfanyl)pyrimidin-4-amine
CID 47110969
2-[(2-chloro-4-methylphenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 106864097
N-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl]-2-methylpropan-1-amine
CID 78810000
6-methyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrimidin-4-amine
CID 17470671
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
2-[(3,4-difluorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 54028339
1-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methyl-methylamino]-2-methylpropan-2-ol
CID 111336286
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115598150

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine (CID 71891438) is 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine is Cc1cc(N)nc(SCc2c(C)nn(Cc3ccccc3)c2Cl)n1.
What is the InChIKey of 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
The InChIKey is UNOVNGMXPPZXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5S/c1-11-8-15(19)21-17(20-11)24-10-14-12(2)22-23(16(14)18)9-13-6-4-3-5-7-13/h3-8H,9-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine?
2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine has a molecular weight of 359.89 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylsulfanyl]-6-methylpyrimidin-4-amine is sourced from PubChem (CID 71891438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).