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

C9H11N5S2 — CID 39046089

IUPAC2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1nc(CSc2nc(N)cc(N)n2)cs1
InChIInChI=1S/C9H11N5S2/c1-5-12-6(3-15-5)4-16-9-13-7(10)2-8(11)14-9/h2-3H,4H2,1H3,(H4,10,11,13,14)
InChIKeyOJTKDRIQZLHDNR-UHFFFAOYSA-N
MW253.36 g/mol
LogP1.70
Rot. Bonds3

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

2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 39046089) has the molecular formula C9H11N5S2 and a molecular weight of 253.36 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID39046089
Molecular FormulaC9H11N5S2
Molecular Weight253.36 g/mol
Exact Mass253.05
IUPAC Name2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESCc1nc(CSc2nc(N)cc(N)n2)cs1
InChIInChI=1S/C9H11N5S2/c1-5-12-6(3-15-5)4-16-9-13-7(10)2-8(11)14-9/h2-3H,4H2,1H3,(H4,10,11,13,14)
InChIKeyOJTKDRIQZLHDNR-UHFFFAOYSA-N
XLogP1.70
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine (CID 39046089) is 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine is Cc1nc(CSc2nc(N)cc(N)n2)cs1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is OJTKDRIQZLHDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5S2/c1-5-12-6(3-15-5)4-16-9-13-7(10)2-8(11)14-9/h2-3H,4H2,1H3,(H4,10,11,13,14).
What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 253.36 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 39046089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).