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

C10H13ClN4S — CID 14664690

IUPAC2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride
SMILESCc1ncc(C[n+]2cscc2C)c(N)n1.[Cl-]
InChIInChI=1S/C10H13N4S.ClH/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);1H/q+1;/p-1
InChIKeyPBVMBIKURDAFKQ-UHFFFAOYSA-M
MW256.76 g/mol
LogP-1.92
Rot. Bonds2

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

2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride (PubChem CID 14664690) has the molecular formula C10H13ClN4S and a molecular weight of 256.76 g/mol. Its IUPAC name is 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride.

Molecular Properties

Compound Name2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride
PubChem CID14664690
Molecular FormulaC10H13ClN4S
Molecular Weight256.76 g/mol
Exact Mass256.05
IUPAC Name2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride
SMILESCc1ncc(C[n+]2cscc2C)c(N)n1.[Cl-]
InChIInChI=1S/C10H13N4S.ClH/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);1H/q+1;/p-1
InChIKeyPBVMBIKURDAFKQ-UHFFFAOYSA-M
XLogP-1.92
TPSA55.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.76
LogP ≤ 5-1.92
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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Related Compounds

CID 11600877
CID 11600877
CID 2973713
CID 2973713
CID 16192546
CID 16192546
CID 16662331
CID 16662331
CID 16662936
CID 16662936
CID 16662938
CID 16662938
CID 16663134
CID 16663134
CID 57823031
CID 57823031
CID 214366
CID 214366
CID 214368
CID 214368
CID 49778112
CID 49778112
CID 161140
CID 161140

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 chloride?
The IUPAC name of 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride (CID 14664690) is 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride.
What is the SMILES notation for 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride?
The canonical SMILES for 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride is Cc1ncc(C[n+]2cscc2C)c(N)n1.[Cl-].
What is the InChIKey of 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride?
The InChIKey is PBVMBIKURDAFKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13N4S.ClH/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);1H/q+1;/p-1.
What are the key properties of 2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride?
2-methyl-5-[(4-methyl-1,3-thiazol-3-ium-3-yl)methyl]pyrimidin-4-amine chloride has a molecular weight of 256.76 g/mol, XLogP of -1.92, 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 chloride is sourced from PubChem (CID 14664690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).