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

C14H14N5S+ — CID 163502650

IUPAC2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine
SMILESCc1ncc(C[n+]2csc(-c3ccccc3)n2)c(N)n1
InChIInChI=1S/C14H14N5S/c1-10-16-7-12(13(15)17-10)8-19-9-20-14(18-19)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H2,15,16,17)/q+1
InChIKeyNFHBPGDOQAVVMK-UHFFFAOYSA-N
MW284.37 g/mol
LogP1.83
Rot. Bonds3

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

2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine (PubChem CID 163502650) has the molecular formula C14H14N5S+ and a molecular weight of 284.37 g/mol. Its IUPAC name is 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine
PubChem CID163502650
Molecular FormulaC14H14N5S+
Molecular Weight284.37 g/mol
Exact Mass284.10
IUPAC Name2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine
SMILESCc1ncc(C[n+]2csc(-c3ccccc3)n2)c(N)n1
InChIInChI=1S/C14H14N5S/c1-10-16-7-12(13(15)17-10)8-19-9-20-14(18-19)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H2,15,16,17)/q+1
InChIKeyNFHBPGDOQAVVMK-UHFFFAOYSA-N
XLogP1.83
TPSA68.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(1,3,4-thiadiazol-3-ium-3-ylmethyl)pyrimidin-4-amine;bromide;hydrobromide
CID 163921839
2-methyl-5-(pyridin-1-ium-1-ylmethyl)pyrimidin-4-amine;chloride;hydrochloride
CID 44890109
2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
CID 167256267
5-[(4-amino-2-methylpyrimidin-5-yl)methylsulfanylmethyl]-2-methylpyrimidin-4-amine
CID 121015810
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride
CID 66628424
2-methyl-5-[(4-methyl-3-phenyl-1,2,4-triazol-4-ium-1-yl)methyl]pyrimidin-4-amine
CID 134087743
ethane;5-[(5-ethyl-4-methyl-1,3-thiazol-3-ium-3-yl)methyl]-2-methylpyrimidin-4-amine
CID 176696031
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;1,2-diphenylethane-1,2-dione;chloride;hydrochloride
CID 66869523
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl diphenyl borate
CID 91152403
5-ethyl-2-methylpyrimidin-4-amine
CID 22978191
bis(2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol);tetrachloride
CID 19008582
bis([1-[(4-amino-2-methylpyrimidin-5-yl)methyl]pyridin-1-ium-3-yl]methanol);chloride;hydrochloride
CID 126456587

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine (CID 163502650) is 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine is Cc1ncc(C[n+]2csc(-c3ccccc3)n2)c(N)n1.
What is the InChIKey of 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine?
The InChIKey is NFHBPGDOQAVVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N5S/c1-10-16-7-12(13(15)17-10)8-19-9-20-14(18-19)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H2,15,16,17)/q+1.
What are the key properties of 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine?
2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine has a molecular weight of 284.37 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5-phenyl-1,3,4-thiadiazol-3-ium-3-yl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 163502650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).