N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide

C18H22N6O2 — CID 144598905

IUPACN-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
SMILES[H]/N=C(/c1cnc(NC(=O)N[C@H](C)c2ccccc2)cc1N)N(C)C(C)=O
InChIInChI=1S/C18H22N6O2/c1-11(13-7-5-4-6-8-13)22-18(26)23-16-9-15(19)14(10-21-16)17(20)24(3)12(2)25/h4-11,20H,1-3H3,(H4,19,21,22,23,26)/b20-17-/t11-/m1/s1
InChIKeyJXCWTMWUFBEIMO-PLYKVXEXSA-N
MW354.41 g/mol
LogP2.35
Rot. Bonds4

About N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide

N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide (PubChem CID 144598905) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
PubChem CID144598905
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
SMILES[H]/N=C(/c1cnc(NC(=O)N[C@H](C)c2ccccc2)cc1N)N(C)C(C)=O
InChIInChI=1S/C18H22N6O2/c1-11(13-7-5-4-6-8-13)22-18(26)23-16-9-15(19)14(10-21-16)17(20)24(3)12(2)25/h4-11,20H,1-3H3,(H4,19,21,22,23,26)/b20-17-/t11-/m1/s1
InChIKeyJXCWTMWUFBEIMO-PLYKVXEXSA-N
XLogP2.35
TPSA124.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.35
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-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1R)-1-phenylethyl]urea
CID 144598860
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
1-[4-amino-5-[N'-(3-oxocyclopenten-1-yl)carbamimidoyl]-2-pyridinyl]-3-(1-phenylethyl)urea
CID 123347814
4-amino-6-[[(1S,2S)-2-hydroxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboxamide
CID 144599383
2-methoxyethyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123531420
methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate
CID 123473234
methyl 4-amino-2-[(dimethylamino)methyl]-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidate
CID 144599335
1-(4-amino-6-ethyl-5-imino-7,8-dihydro-1,6-naphthyridin-2-yl)-3-(1-phenylethyl)urea
CID 135293200
1-[4-amino-5-(N'-ethylcarbamimidoyl)-2-pyridinyl]-3-(1-pyridin-3-ylethyl)urea
CID 135293264

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide?
The IUPAC name of N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide (CID 144598905) is N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide.
What is the SMILES notation for N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide?
The canonical SMILES for N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide is [H]/N=C(/c1cnc(NC(=O)N[C@H](C)c2ccccc2)cc1N)N(C)C(C)=O.
What is the InChIKey of N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide?
The InChIKey is JXCWTMWUFBEIMO-PLYKVXEXSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-11(13-7-5-4-6-8-13)22-18(26)23-16-9-15(19)14(10-21-16)17(20)24(3)12(2)25/h4-11,20H,1-3H3,(H4,19,21,22,23,26)/b20-17-/t11-/m1/s1.
What are the key properties of N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide?
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide has a molecular weight of 354.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide is sourced from PubChem (CID 144598905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).