1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea

C20H22N6O2 — CID 123347814

IUPAC1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc(N)c(/C(N)=N/C2=CC(=O)CC2)cn1)c1ccccc1
InChIInChI=1S/C20H22N6O2/c1-12(13-5-3-2-4-6-13)24-20(28)26-18-10-17(21)16(11-23-18)19(22)25-14-7-8-15(27)9-14/h2-6,9-12H,7-8H2,1H3,(H2,22,25)(H4,21,23,24,26,28)
InChIKeyQSUIAOBHLNBMRY-UHFFFAOYSA-N
MW378.44 g/mol
LogP2.50
Rot. Bonds5

About 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea

1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea (PubChem CID 123347814) has the molecular formula C20H22N6O2 and a molecular weight of 378.44 g/mol. Its IUPAC name is 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
PubChem CID123347814
Molecular FormulaC20H22N6O2
Molecular Weight378.44 g/mol
Exact Mass378.18
IUPAC Name1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1cc(N)c(/C(N)=N/C2=CC(=O)CC2)cn1)c1ccccc1
InChIInChI=1S/C20H22N6O2/c1-12(13-5-3-2-4-6-13)24-20(28)26-18-10-17(21)16(11-23-18)19(22)25-14-7-8-15(27)9-14/h2-6,9-12H,7-8H2,1H3,(H2,22,25)(H4,21,23,24,26,28)
InChIKeyQSUIAOBHLNBMRY-UHFFFAOYSA-N
XLogP2.50
TPSA135.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.44
LogP ≤ 52.50
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'-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'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
CID 135293264
methyl N-[amino-[4-amino-6-[1-(2-fluorophenyl)ethylcarbamoylamino]-3-pyridinyl]methylidene]carbamate
CID 123585268
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383
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
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-[1-(4-methyl-2-pyridinyl)ethyl]urea
CID 135293279
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 144598671

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea (CID 123347814) is 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1cc(N)c(/C(N)=N/C2=CC(=O)CC2)cn1)c1ccccc1.
What is the InChIKey of 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea?
The InChIKey is QSUIAOBHLNBMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2/c1-12(13-5-3-2-4-6-13)24-20(28)26-18-10-17(21)16(11-23-18)19(22)25-14-7-8-15(27)9-14/h2-6,9-12H,7-8H2,1H3,(H2,22,25)(H4,21,23,24,26,28).
What are the key properties of 1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea?
1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea has a molecular weight of 378.44 g/mol, XLogP of 2.50, 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'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 123347814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).