N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide

C21H26N8 — CID 130219168

IUPACN'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
SMILESCc1cccc(-c2cc(NCCNc3ccc(/C(N)=N/N)cc3)nc(N)n2)c1C
InChIInChI=1S/C21H26N8/c1-13-4-3-5-17(14(13)2)18-12-19(28-21(23)27-18)26-11-10-25-16-8-6-15(7-9-16)20(22)29-24/h3-9,12,25H,10-11,24H2,1-2H3,(H2,22,29)(H3,23,26,27,28)
InChIKeyDQWCDTHBSMVCFE-UHFFFAOYSA-N
MW390.50 g/mol
LogP2.45
Rot. Bonds7

About N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide

N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide (PubChem CID 130219168) has the molecular formula C21H26N8 and a molecular weight of 390.50 g/mol. Its IUPAC name is N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
PubChem CID130219168
Molecular FormulaC21H26N8
Molecular Weight390.50 g/mol
Exact Mass390.23
IUPAC NameN'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
SMILESCc1cccc(-c2cc(NCCNc3ccc(/C(N)=N/N)cc3)nc(N)n2)c1C
InChIInChI=1S/C21H26N8/c1-13-4-3-5-17(14(13)2)18-12-19(28-21(23)27-18)26-11-10-25-16-8-6-15(7-9-16)20(22)29-24/h3-9,12,25H,10-11,24H2,1-2H3,(H2,22,29)(H3,23,26,27,28)
InChIKeyDQWCDTHBSMVCFE-UHFFFAOYSA-N
XLogP2.45
TPSA140.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.50
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide
CID 118568110
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339
ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate
CID 118559255
N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 118559488
4-N-(2-amino-2-methylpropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 90189616
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
6-(2,3-dimethylphenyl)-4-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 90189739
4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 157409600
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
methyl 2-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]-6-methylpyrimidine-4-carboxylate
CID 118559487
6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
CID 155440732
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]-N-methylbenzenesulfonamide
CID 118559448

Frequently Asked Questions

What is the IUPAC name of N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide?
The IUPAC name of N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide (CID 130219168) is N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide.
What is the SMILES notation for N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide?
The canonical SMILES for N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide is Cc1cccc(-c2cc(NCCNc3ccc(/C(N)=N/N)cc3)nc(N)n2)c1C.
What is the InChIKey of N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide?
The InChIKey is DQWCDTHBSMVCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8/c1-13-4-3-5-17(14(13)2)18-12-19(28-21(23)27-18)26-11-10-25-16-8-6-15(7-9-16)20(22)29-24/h3-9,12,25H,10-11,24H2,1-2H3,(H2,22,29)(H3,23,26,27,28).
What are the key properties of N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide?
N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide has a molecular weight of 390.50 g/mol, XLogP of 2.45, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide is sourced from PubChem (CID 130219168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).