6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine

C16H20N6 — CID 144697128

IUPAC6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine
SMILES[H]/N=C(\c1cc(NC)ncn1)c1cc(/C(C)=C/NC)ccc1N
InChIInChI=1S/C16H20N6/c1-10(8-19-2)11-4-5-13(17)12(6-11)16(18)14-7-15(20-3)22-9-21-14/h4-9,18-19H,17H2,1-3H3,(H,20,21,22)/b10-8+,18-16-
InChIKeyDQTKPMVDVKKJCT-DXJSWHLASA-N
MW296.38 g/mol
LogP2.10
Rot. Bonds5

About 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine

6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine (PubChem CID 144697128) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine
PubChem CID144697128
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine
SMILES[H]/N=C(\c1cc(NC)ncn1)c1cc(/C(C)=C/NC)ccc1N
InChIInChI=1S/C16H20N6/c1-10(8-19-2)11-4-5-13(17)12(6-11)16(18)14-7-15(20-3)22-9-21-14/h4-9,18-19H,17H2,1-3H3,(H,20,21,22)/b10-8+,18-16-
InChIKeyDQTKPMVDVKKJCT-DXJSWHLASA-N
XLogP2.10
TPSA99.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-methylcyclopropyl)oxy-2-(6-methylpyrimidine-4-carboximidoyl)aniline
CID 165137446
2-(6-chloropyrimidine-4-carboximidoyl)-4-propan-2-yloxyaniline
CID 166765017
4-amino-3-[6-(4-methylpiperazin-1-yl)pyrimidine-4-carboximidoyl]phenol
CID 137229950
[2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate
CID 123953939
4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide
CID 142958227
N'-[1-[6-[2-amino-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]azetidin-3-yl]methanimidamide
CID 123781352
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
2-[6-(4-pyrimidin-4-ylpiperazin-1-yl)pyrimidine-4-carboximidoyl]benzene-1,4-diamine
CID 130372384
4-amino-3-(3-ethenylbenzenecarboximidoyl)-N'-(methylamino)benzenecarboximidamide
CID 142208898
4-bromo-2-(5-fluoropyridine-2-carboximidoyl)aniline
CID 143325557
N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155698783
4-[(1-methylcyclopropyl)methyl]-2-(6-piperidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 130414243

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine?
The IUPAC name of 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine (CID 144697128) is 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine.
What is the SMILES notation for 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine?
The canonical SMILES for 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine is [H]/N=C(\c1cc(NC)ncn1)c1cc(/C(C)=C/NC)ccc1N.
What is the InChIKey of 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine?
The InChIKey is DQTKPMVDVKKJCT-DXJSWHLASA-N. The full InChI is InChI=1S/C16H20N6/c1-10(8-19-2)11-4-5-13(17)12(6-11)16(18)14-7-15(20-3)22-9-21-14/h4-9,18-19H,17H2,1-3H3,(H,20,21,22)/b10-8+,18-16-.
What are the key properties of 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine?
6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine has a molecular weight of 296.38 g/mol, XLogP of 2.10, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine is sourced from PubChem (CID 144697128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).