1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea

C18H22N6O2 — CID 135293235

IUPAC1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
SMILES[H]/N=C(\N)c1cnc(NC(=O)N[C@@H](c2ccccc2)[C@@H]2CCCO2)cc1N
InChIInChI=1S/C18H22N6O2/c19-13-9-15(22-10-12(13)17(20)21)23-18(25)24-16(14-7-4-8-26-14)11-5-2-1-3-6-11/h1-3,5-6,9-10,14,16H,4,7-8H2,(H3,20,21)(H4,19,22,23,24,25)/t14-,16-/m0/s1
InChIKeyMSJJUIARBJPLEB-HOCLYGCPSA-N
MW354.41 g/mol
LogP1.99
Rot. Bonds5

About 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea

1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea (PubChem CID 135293235) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea.

Molecular Properties

Compound Name1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
PubChem CID135293235
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
SMILES[H]/N=C(\N)c1cnc(NC(=O)N[C@@H](c2ccccc2)[C@@H]2CCCO2)cc1N
InChIInChI=1S/C18H22N6O2/c19-13-9-15(22-10-12(13)17(20)21)23-18(25)24-16(14-7-4-8-26-14)11-5-2-1-3-6-11/h1-3,5-6,9-10,14,16H,4,7-8H2,(H3,20,21)(H4,19,22,23,24,25)/t14-,16-/m0/s1
InChIKeyMSJJUIARBJPLEB-HOCLYGCPSA-N
XLogP1.99
TPSA139.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.99
H-Bond Donors ≤ 55
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-(3-amino-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[[(2R)-oxolan-2-yl]-phenylmethyl]urea
CID 118380907
1-(3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl)-3-[oxolan-2-yl(phenyl)methyl]urea
CID 123565254
1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-pyridin-2-ylurea
CID 94667001
(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen
CID 144599441
acetylene;1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-(2-methylsulfanylethyl)urea;benzene;ethane
CID 144598779
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
N-[amino-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]-3-pyridinyl]methylidene]-2-methylpropanamide
CID 135293439
2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate
CID 118373965
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 60542644
4-amino-N-[oxolan-2-yl(phenyl)methyl]pentanamide
CID 120561583
1-[4-amino-5-(N'-methylcarbamimidoyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 135293192

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea?
The IUPAC name of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea (CID 135293235) is 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea.
What is the SMILES notation for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea?
The canonical SMILES for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea is [H]/N=C(\N)c1cnc(NC(=O)N[C@@H](c2ccccc2)[C@@H]2CCCO2)cc1N.
What is the InChIKey of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea?
The InChIKey is MSJJUIARBJPLEB-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H22N6O2/c19-13-9-15(22-10-12(13)17(20)21)23-18(25)24-16(14-7-4-8-26-14)11-5-2-1-3-6-11/h1-3,5-6,9-10,14,16H,4,7-8H2,(H3,20,21)(H4,19,22,23,24,25)/t14-,16-/m0/s1.
What are the key properties of 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea?
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea has a molecular weight of 354.41 g/mol, XLogP of 1.99, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea is sourced from PubChem (CID 135293235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).