2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine

C10H13N4S+ — CID 12513498

IUPAC2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine
SMILESCc1ncc(C[n+]2cscc2C)c(N)n1
InChIInChI=1S/C10H13N4S/c1-7-5-15-6-14(7)4-9-3-12-8(2)13-10(9)11/h3,5-6H,4H2,1-2H3,(H2,11,12,13)/q+1
InChIKeyPDJDWXWOZQOGAS-UHFFFAOYSA-N
MW221.31 g/mol
LogP1.07
Rot. Bonds2

About 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine

2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine (PubChem CID 12513498) has the molecular formula C10H13N4S+ and a molecular weight of 221.31 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine
PubChem CID12513498
Molecular FormulaC10H13N4S+
Molecular Weight221.31 g/mol
Exact Mass221.09
IUPAC Name2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine
SMILESCc1ncc(C[n+]2cscc2C)c(N)n1
InChIInChI=1S/C10H13N4S/c1-7-5-15-6-14(7)4-9-3-12-8(2)13-10(9)11/h3,5-6H,4H2,1-2H3,(H2,11,12,13)/q+1
InChIKeyPDJDWXWOZQOGAS-UHFFFAOYSA-N
XLogP1.07
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine (CID 12513498) is 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine is Cc1ncc(C[n+]2cscc2C)c(N)n1.
What is the InChIKey of 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine?
The InChIKey is PDJDWXWOZQOGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N4S/c1-7-5-15-6-14(7)4-9-3-12-8(2)13-10(9)11/h3,5-6H,4H2,1-2H3,(H2,11,12,13)/q+1.
What are the key properties of 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine?
2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine has a molecular weight of 221.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 12513498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).