methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate

C17H20ClN5O2 — CID 123473234

IUPACmethyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1cnc(NC(=O)NC(C)c2ccc(Cl)c(C)c2)cc1N
InChIInChI=1S/C17H20ClN5O2/c1-9-6-11(4-5-13(9)18)10(2)22-17(24)23-15-7-14(19)12(8-21-15)16(20)25-3/h4-8,10,20H,1-3H3,(H4,19,21,22,23,24)/b20-16-
InChIKeyKQNNNYMRJVAKEY-SILNSSARSA-N
MW361.83 g/mol
LogP3.48
Rot. Bonds4

About methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate

methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate (PubChem CID 123473234) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate.

Molecular Properties

Compound Namemethyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate
PubChem CID123473234
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Namemethyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1cnc(NC(=O)NC(C)c2ccc(Cl)c(C)c2)cc1N
InChIInChI=1S/C17H20ClN5O2/c1-9-6-11(4-5-13(9)18)10(2)22-17(24)23-15-7-14(19)12(8-21-15)16(20)25-3/h4-8,10,20H,1-3H3,(H4,19,21,22,23,24)/b20-16-
InChIKeyKQNNNYMRJVAKEY-SILNSSARSA-N
XLogP3.48
TPSA113.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
methyl 4-amino-6-[(3,4-dichlorophenyl)methylcarbamoylamino]pyridine-3-carboximidate
CID 123643244
2-methoxyethyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123531420
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate
CID 118373965
ethyl 4-amino-6-(carbamoylamino)pyridine-3-carboximidate
CID 144599211
1-[4-amino-5-(N'-methylcarbamimidoyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 135293192
2-methoxyethyl 4-amino-6-(carbamoylamino)pyridine-3-carboximidate
CID 144599200
N-[amino-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]-3-pyridinyl]methylidene]-2-methylpropanamide
CID 135293439
[6-[[(1R)-1-(3-chloro-4-fluorophenyl)ethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl] carbamate
CID 118381378
1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
CID 123235333
1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
CID 144598860

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate?
The IUPAC name of methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate (CID 123473234) is methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate.
What is the SMILES notation for methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate?
The canonical SMILES for methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate is [H]/N=C(\OC)c1cnc(NC(=O)NC(C)c2ccc(Cl)c(C)c2)cc1N.
What is the InChIKey of methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate?
The InChIKey is KQNNNYMRJVAKEY-SILNSSARSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c1-9-6-11(4-5-13(9)18)10(2)22-17(24)23-15-7-14(19)12(8-21-15)16(20)25-3/h4-8,10,20H,1-3H3,(H4,19,21,22,23,24)/b20-16-.
What are the key properties of methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate?
methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate has a molecular weight of 361.83 g/mol, XLogP of 3.48, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate is sourced from PubChem (CID 123473234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).