4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile

C14H14N6O2 — CID 156612599

IUPAC4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C=NNc2ncnc(N)c2C#N)cc1OC
InChIInChI=1S/C14H14N6O2/c1-21-11-4-3-9(5-12(11)22-2)7-19-20-14-10(6-15)13(16)17-8-18-14/h3-5,7-8H,1-2H3,(H3,16,17,18,20)
InChIKeyPTNNXJURMAACFX-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.39
Rot. Bonds5

About 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile

4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile (PubChem CID 156612599) has the molecular formula C14H14N6O2 and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
PubChem CID156612599
Molecular FormulaC14H14N6O2
Molecular Weight298.31 g/mol
Exact Mass298.12
IUPAC Name4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
SMILESCOc1ccc(C=NNc2ncnc(N)c2C#N)cc1OC
InChIInChI=1S/C14H14N6O2/c1-21-11-4-3-9(5-12(11)22-2)7-19-20-14-10(6-15)13(16)17-8-18-14/h3-5,7-8H,1-2H3,(H3,16,17,18,20)
InChIKeyPTNNXJURMAACFX-UHFFFAOYSA-N
XLogP1.39
TPSA118.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Diaveridine
CID 21453
Ormetoprim
CID 23418
2,4-Pyrimidinediamine, 5-((4-ethoxy-3-methoxyphenyl)methyl)-
CID 463109
2,4-Pyrimidinediamine, 5-((3-methoxy-4-(2-propenyloxy)phenyl)methyl)-
CID 3078601
5-(2-Isopropyl-4,5-dimethoxybenzyl)pyrimidine-2,4-diamine
CID 11289644
4-[(2,4-Diaminopyrimidin-5-yl)methyl]-2-methoxyphenol
CID 3078765
2,4-NH2Pyrimidine,5(3-OH-4meo)benzyl
CID 15571587
5-[(3,4-Dimethoxy-5-propylphenyl)methyl]pyrimidine-2,4-diamine
CID 13953684
5-(3,4-Dimethoxy-5-propenyl-benzyl)-pyrimidine-2,4-diamine
CID 13953685
4-Methoxybenzaldehyde [2,6-bis(dimethylamino)-4-pyrimidinyl]hydrazone
CID 9586074
5-[(4-Methoxy-3-propoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11289209
5-(3,4-Dimethoxyphenyl)pyrimidin-4-amine
CID 321726

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile (CID 156612599) is 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile is COc1ccc(C=NNc2ncnc(N)c2C#N)cc1OC.
What is the InChIKey of 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?
The InChIKey is PTNNXJURMAACFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2/c1-21-11-4-3-9(5-12(11)22-2)7-19-20-14-10(6-15)13(16)17-8-18-14/h3-5,7-8H,1-2H3,(H3,16,17,18,20).
What are the key properties of 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile?
4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile has a molecular weight of 298.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 156612599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).