1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea

C17H23N7O — CID 135293279

IUPAC1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea
SMILESCC/N=C(\N)c1cnc(NC(=O)NC(C)c2cc(C)ccn2)cc1N
InChIInChI=1S/C17H23N7O/c1-4-20-16(19)12-9-22-15(8-13(12)18)24-17(25)23-11(3)14-7-10(2)5-6-21-14/h5-9,11H,4H2,1-3H3,(H2,19,20)(H4,18,22,23,24,25)
InChIKeyWIXJJYAAOCQACI-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.98
Rot. Bonds5

About 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea

1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea (PubChem CID 135293279) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea
PubChem CID135293279
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea
SMILESCC/N=C(\N)c1cnc(NC(=O)NC(C)c2cc(C)ccn2)cc1N
InChIInChI=1S/C17H23N7O/c1-4-20-16(19)12-9-22-15(8-13(12)18)24-17(25)23-11(3)14-7-10(2)5-6-21-14/h5-9,11H,4H2,1-3H3,(H2,19,20)(H4,18,22,23,24,25)
InChIKeyWIXJJYAAOCQACI-UHFFFAOYSA-N
XLogP1.98
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.98
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

1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
CID 135293264
1-[3-(ethylamino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea
CID 118395378
1-[4-amino-5-(N'-methylcarbamimidoyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 135293192
N-[amino-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]-3-pyridinyl]methylidene]-2-methylpropanamide
CID 135293439
1-[amino-[4-amino-6-(1-phenylethylcarbamoylamino)-3-pyridinyl]methylidene]-3-propan-2-ylurea
CID 123235333
methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate
CID 123585268
1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
CID 123347814
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383
4-amino-6-methyl-N-(4-methyl-2-pyridinyl)pyridine-3-carboxamide
CID 81236114
3-amino-N-(4-methyl-2-pyridinyl)butanamide
CID 83618224
methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate
CID 123473234

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea?
The IUPAC name of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea (CID 135293279) is 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea.
What is the SMILES notation for 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea?
The canonical SMILES for 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea is CC/N=C(\N)c1cnc(NC(=O)NC(C)c2cc(C)ccn2)cc1N.
What is the InChIKey of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea?
The InChIKey is WIXJJYAAOCQACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N7O/c1-4-20-16(19)12-9-22-15(8-13(12)18)24-17(25)23-11(3)14-7-10(2)5-6-21-14/h5-9,11H,4H2,1-3H3,(H2,19,20)(H4,18,22,23,24,25).
What are the key properties of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea?
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea has a molecular weight of 341.42 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea is sourced from PubChem (CID 135293279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).