4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde

C14H15N5O2 — CID 87198622

IUPAC4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde
SMILESCO/N=C(\C)c1ccc(Nc2ncnc(N)c2C=O)cc1
InChIInChI=1S/C14H15N5O2/c1-9(19-21-2)10-3-5-11(6-4-10)18-14-12(7-20)13(15)16-8-17-14/h3-8H,1-2H3,(H3,15,16,17,18)/b19-9+
InChIKeyJVLUCZJDFOUWKM-DJKKODMXSA-N
MW285.31 g/mol
LogP1.99
Rot. Bonds5

About 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde

4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde (PubChem CID 87198622) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde
PubChem CID87198622
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde
SMILESCO/N=C(\C)c1ccc(Nc2ncnc(N)c2C=O)cc1
InChIInChI=1S/C14H15N5O2/c1-9(19-21-2)10-3-5-11(6-4-10)18-14-12(7-20)13(15)16-8-17-14/h3-8H,1-2H3,(H3,15,16,17,18)/b19-9+
InChIKeyJVLUCZJDFOUWKM-DJKKODMXSA-N
XLogP1.99
TPSA102.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-[[6-amino-5-(methyliminomethyl)pyrimidin-4-yl]amino]phenyl]benzoate
CID 143505896
N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide
CID 86658970
4-N-(3,4-dimethoxyphenyl)-5-[(E)-methoxyiminomethyl]pyrimidine-4,6-diamine
CID 59011917
1-[4-[(5,6-diaminopyrimidin-4-yl)amino]phenyl]ethanone
CID 19137147
4-N-(3-chloro-4-fluorophenyl)-5-(methoxyiminomethyl)pyrimidine-4,6-diamine
CID 73406992
4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzaldehyde
CID 142977797
4-amino-6-(2-methylanilino)pyrimidine-5-carbaldehyde
CID 123774955
4-amino-6-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidine-5-carbaldehyde
CID 87198729
1-[4-[[5-amino-6-(4-methoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19149093
4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde
CID 87198767
5-(methyliminomethyl)-4-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine
CID 143249104
5-(methoxyiminomethyl)-4-N-(2,4,6-trimethylphenyl)pyrimidine-4,6-diamine
CID 73406972

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde?
The IUPAC name of 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde (CID 87198622) is 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde is CO/N=C(\C)c1ccc(Nc2ncnc(N)c2C=O)cc1.
What is the InChIKey of 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde?
The InChIKey is JVLUCZJDFOUWKM-DJKKODMXSA-N. The full InChI is InChI=1S/C14H15N5O2/c1-9(19-21-2)10-3-5-11(6-4-10)18-14-12(7-20)13(15)16-8-17-14/h3-8H,1-2H3,(H3,15,16,17,18)/b19-9+.
What are the key properties of 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde?
4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde has a molecular weight of 285.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]anilino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 87198622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).