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

C19H24N5S+ — CID 167256267

IUPAC2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
SMILESCc1ncc(C[n+]2csc(CCN(C)c3ccccc3)c2C)c(N)n1
InChIInChI=1S/C19H24N5S/c1-14-18(9-10-23(3)17-7-5-4-6-8-17)25-13-24(14)12-16-11-21-15(2)22-19(16)20/h4-8,11,13H,9-10,12H2,1-3H3,(H2,20,21,22)/q+1
InChIKeyASGYUTJQNBSQRO-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.75
Rot. Bonds6

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

2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine (PubChem CID 167256267) has the molecular formula C19H24N5S+ and a molecular weight of 354.50 g/mol. Its IUPAC name is 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
PubChem CID167256267
Molecular FormulaC19H24N5S+
Molecular Weight354.50 g/mol
Exact Mass354.17
IUPAC Name2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine
SMILESCc1ncc(C[n+]2csc(CCN(C)c3ccccc3)c2C)c(N)n1
InChIInChI=1S/C19H24N5S/c1-14-18(9-10-23(3)17-7-5-4-6-8-17)25-13-24(14)12-16-11-21-15(2)22-19(16)20/h4-8,11,13H,9-10,12H2,1-3H3,(H2,20,21,22)/q+1
InChIKeyASGYUTJQNBSQRO-UHFFFAOYSA-N
XLogP2.75
TPSA58.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine (CID 167256267) is 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine is Cc1ncc(C[n+]2csc(CCN(C)c3ccccc3)c2C)c(N)n1.
What is the InChIKey of 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine?
The InChIKey is ASGYUTJQNBSQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N5S/c1-14-18(9-10-23(3)17-7-5-4-6-8-17)25-13-24(14)12-16-11-21-15(2)22-19(16)20/h4-8,11,13H,9-10,12H2,1-3H3,(H2,20,21,22)/q+1.
What are the key properties of 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine?
2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine has a molecular weight of 354.50 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-methyl-5-[2-(N-methylanilino)ethyl]-1,3-thiazol-3-ium-3-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 167256267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).