2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

C15H14ClN5S2 — CID 39538100

IUPAC2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2csc(Cc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C15H14ClN5S2/c16-10-3-1-9(2-4-10)5-14-19-11(7-22-14)8-23-15-20-12(17)6-13(18)21-15/h1-4,6-7H,5,8H2,(H4,17,18,20,21)
InChIKeyMSBYZWFWNAOFSO-UHFFFAOYSA-N
MW363.90 g/mol
LogP3.63
Rot. Bonds5

About 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 39538100) has the molecular formula C15H14ClN5S2 and a molecular weight of 363.90 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID39538100
Molecular FormulaC15H14ClN5S2
Molecular Weight363.90 g/mol
Exact Mass363.04
IUPAC Name2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2csc(Cc3ccc(Cl)cc3)n2)n1
InChIInChI=1S/C15H14ClN5S2/c16-10-3-1-9(2-4-10)5-14-19-11(7-22-14)8-23-15-20-12(17)6-13(18)21-15/h1-4,6-7H,5,8H2,(H4,17,18,20,21)
InChIKeyMSBYZWFWNAOFSO-UHFFFAOYSA-N
XLogP3.63
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.90
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 39538100) is 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2csc(Cc3ccc(Cl)cc3)n2)n1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is MSBYZWFWNAOFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5S2/c16-10-3-1-9(2-4-10)5-14-19-11(7-22-14)8-23-15-20-12(17)6-13(18)21-15/h1-4,6-7H,5,8H2,(H4,17,18,20,21).
What are the key properties of 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 363.90 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 39538100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).