4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde

C13H11N5OS — CID 87198729

IUPAC4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde
SMILESCc1nc2cc(Nc3ncnc(N)c3C=O)ccc2s1
InChIInChI=1S/C13H11N5OS/c1-7-17-10-4-8(2-3-11(10)20-7)18-13-9(5-19)12(14)15-6-16-13/h2-6H,1H3,(H3,14,15,16,18)
InChIKeyYTPAECYTADLHKS-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.53
Rot. Bonds3

About 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde

4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde (PubChem CID 87198729) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde
PubChem CID87198729
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde
SMILESCc1nc2cc(Nc3ncnc(N)c3C=O)ccc2s1
InChIInChI=1S/C13H11N5OS/c1-7-17-10-4-8(2-3-11(10)20-7)18-13-9(5-19)12(14)15-6-16-13/h2-6H,1H3,(H3,14,15,16,18)
InChIKeyYTPAECYTADLHKS-UHFFFAOYSA-N
XLogP2.53
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde
CID 123774955
2-methyl-N-(3-methyl-2H-pyrazolo[4,3-c]pyridin-4-yl)-1,3-benzothiazol-5-amine
CID 59618975
4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde
CID 87198767
2-methyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1,3-benzothiazol-5-amine
CID 122282312
4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde
CID 87198622
4-N-methyl-6-N-(2-methyl-1,3-benzothiazol-5-yl)-4-N-(2-methylsulfonylphenyl)pyrimidine-4,6-diamine
CID 141305365
N-methyl-3-[[6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylbenzenesulfonamide
CID 67347329
4-amino-6-(2-methylsulfanylanilino)pyrimidine-5-carbaldehyde
CID 87198566
4-(2-methyl-1,3-benzothiazol-5-yl)aniline
CID 59283005
2-methyl-N-propyl-1,3-benzothiazol-5-amine
CID 82672114
diethyl 2-[[(2-methyl-1,3-benzothiazol-5-yl)amino]methylidene]propanedioate
CID 58678039
4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 59011917

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde (CID 87198729) is 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde is Cc1nc2cc(Nc3ncnc(N)c3C=O)ccc2s1.
What is the InChIKey of 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is YTPAECYTADLHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-7-17-10-4-8(2-3-11(10)20-7)18-13-9(5-19)12(14)15-6-16-13/h2-6H,1H3,(H3,14,15,16,18).
What are the key properties of 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde?
4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 285.33 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87198729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).