N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide

C20H22ClN7O — CID 118568110

IUPACN'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2ccc(/C(N)=N/N)cc2)nc(N)n1
InChIInChI=1S/C20H22ClN7O/c1-12-15(3-2-4-16(12)21)17-11-18(27-20(23)26-17)25-9-10-29-14-7-5-13(6-8-14)19(22)28-24/h2-8,11H,9-10,24H2,1H3,(H2,22,28)(H3,23,25,26,27)
InChIKeyCTLKXZPOUZIXRR-UHFFFAOYSA-N
MW411.90 g/mol
LogP2.76
Rot. Bonds7

About N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide

N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide (PubChem CID 118568110) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound NameN'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide
PubChem CID118568110
Molecular FormulaC20H22ClN7O
Molecular Weight411.90 g/mol
Exact Mass411.16
IUPAC NameN'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide
SMILESCc1c(Cl)cccc1-c1cc(NCCOc2ccc(/C(N)=N/N)cc2)nc(N)n1
InChIInChI=1S/C20H22ClN7O/c1-12-15(3-2-4-16(12)21)17-11-18(27-20(23)26-17)25-9-10-29-14-7-5-13(6-8-14)19(22)28-24/h2-8,11H,9-10,24H2,1H3,(H2,22,28)(H3,23,25,26,27)
InChIKeyCTLKXZPOUZIXRR-UHFFFAOYSA-N
XLogP2.76
TPSA137.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.90
LogP ≤ 52.76
H-Bond Donors ≤ 54
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

6-(3-chloro-2-methylphenyl)-4-N-[2-(4-methylsulfonylphenoxy)ethyl]pyrimidine-2,4-diamine
CID 151725851
6-(3-chloro-2-methylphenyl)-4-N-[2-[(6-methylsulfonyl-3-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine
CID 130209364
N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
CID 130219168
2-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]pyrimidine-4-carboxylic acid
CID 118559418
4-N-(3-aminopropyl)-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118567875
4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide
CID 118559339
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzamide
CID 118559395
4-N-but-3-enyl-6-(3-chloro-2-methylphenyl)pyrimidine-2,4-diamine
CID 118559559
3-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 118559286
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]ethyl]pyrimidine-2,4-diamine
CID 118559455
4-[[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 174851715

Frequently Asked Questions

What is the IUPAC name of N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide?
The IUPAC name of N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide (CID 118568110) is N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide.
What is the SMILES notation for N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide?
The canonical SMILES for N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide is Cc1c(Cl)cccc1-c1cc(NCCOc2ccc(/C(N)=N/N)cc2)nc(N)n1.
What is the InChIKey of N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide?
The InChIKey is CTLKXZPOUZIXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN7O/c1-12-15(3-2-4-16(12)21)17-11-18(27-20(23)26-17)25-9-10-29-14-7-5-13(6-8-14)19(22)28-24/h2-8,11H,9-10,24H2,1H3,(H2,22,28)(H3,23,25,26,27).
What are the key properties of N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide?
N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide has a molecular weight of 411.90 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 118568110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).