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

C16H21N7O — CID 135293264

IUPAC1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
SMILESCC/N=C(\N)c1cnc(NC(=O)NC(C)c2cccnc2)cc1N
InChIInChI=1S/C16H21N7O/c1-3-20-15(18)12-9-21-14(7-13(12)17)23-16(24)22-10(2)11-5-4-6-19-8-11/h4-10H,3H2,1-2H3,(H2,18,20)(H4,17,21,22,23,24)
InChIKeyGXQADZFXAKRILP-UHFFFAOYSA-N
MW327.39 g/mol
LogP1.67
Rot. Bonds5

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

1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea (PubChem CID 135293264) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea.

Molecular Properties

Compound Name1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
PubChem CID135293264
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
SMILESCC/N=C(\N)c1cnc(NC(=O)NC(C)c2cccnc2)cc1N
InChIInChI=1S/C16H21N7O/c1-3-20-15(18)12-9-21-14(7-13(12)17)23-16(24)22-10(2)11-5-4-6-19-8-11/h4-10H,3H2,1-2H3,(H2,18,20)(H4,17,21,22,23,24)
InChIKeyGXQADZFXAKRILP-UHFFFAOYSA-N
XLogP1.67
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.67
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-(4-methyl-2-pyridinyl)ethyl]urea
CID 135293279
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
1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
CID 123347814
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
1-(5-methyl-1,2-oxazol-3-yl)-3-[(1S)-1-pyridin-3-ylethyl]urea
CID 94017430
methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate
CID 123585268
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea?
The IUPAC name of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea (CID 135293264) is 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea.
What is the SMILES notation for 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea?
The canonical SMILES for 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea is CC/N=C(\N)c1cnc(NC(=O)NC(C)c2cccnc2)cc1N.
What is the InChIKey of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea?
The InChIKey is GXQADZFXAKRILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c1-3-20-15(18)12-9-21-14(7-13(12)17)23-16(24)22-10(2)11-5-4-6-19-8-11/h4-10H,3H2,1-2H3,(H2,18,20)(H4,17,21,22,23,24).
What are the key properties of 1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea?
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea has a molecular weight of 327.39 g/mol, XLogP of 1.67, 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-pyridin-3-ylethyl)urea is sourced from PubChem (CID 135293264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).