2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate

C21H27N5O4 — CID 118373965

IUPAC2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate
SMILES[H]/N=C(\OCCOC)c1cnc(NC(=O)N[C@@H](c2ccccc2)C2(O)CCC2)cc1N
InChIInChI=1S/C21H27N5O4/c1-29-10-11-30-19(23)15-13-24-17(12-16(15)22)25-20(27)26-18(21(28)8-5-9-21)14-6-3-2-4-7-14/h2-4,6-7,12-13,18,23,28H,5,8-11H2,1H3,(H4,22,24,25,26,27)/b23-19-/t18-/m0/s1
InChIKeyLIQPHJDMYTUMBJ-YBAYSFDISA-N
MW413.48 g/mol
LogP2.43
Rot. Bonds8

About 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate

2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate (PubChem CID 118373965) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate.

Molecular Properties

Compound Name2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate
PubChem CID118373965
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate
SMILES[H]/N=C(\OCCOC)c1cnc(NC(=O)N[C@@H](c2ccccc2)C2(O)CCC2)cc1N
InChIInChI=1S/C21H27N5O4/c1-29-10-11-30-19(23)15-13-24-17(12-16(15)22)25-20(27)26-18(21(28)8-5-9-21)14-6-3-2-4-7-14/h2-4,6-7,12-13,18,23,28H,5,8-11H2,1H3,(H4,22,24,25,26,27)/b23-19-/t18-/m0/s1
InChIKeyLIQPHJDMYTUMBJ-YBAYSFDISA-N
XLogP2.43
TPSA142.58 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123531420
2-methoxyethyl 4-amino-6-(carbamoylamino)pyridine-3-carboximidate
CID 144599200
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
methyl N-[6-[[(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 123396754
(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen
CID 144599441
1-[4-amino-5-(6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboximidoyl)-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea;molecular hydrogen
CID 144598708
methyl 4-amino-6-[1-(4-chloro-3-methylphenyl)ethylcarbamoylamino]pyridine-3-carboximidate
CID 123473234
methyl 4-amino-6-[(3,4-dichlorophenyl)methylcarbamoylamino]pyridine-3-carboximidate
CID 123643244
N-[4-amino-6-[[(1R)-1-phenylethyl]carbamoylamino]pyridine-3-carboximidoyl]-N-methylacetamide
CID 144598905
ethyl 4-amino-6-(carbamoylamino)pyridine-3-carboximidate
CID 144599211
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-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 135293235

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate?
The IUPAC name of 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate (CID 118373965) is 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate.
What is the SMILES notation for 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate?
The canonical SMILES for 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate is [H]/N=C(\OCCOC)c1cnc(NC(=O)N[C@@H](c2ccccc2)C2(O)CCC2)cc1N.
What is the InChIKey of 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate?
The InChIKey is LIQPHJDMYTUMBJ-YBAYSFDISA-N. The full InChI is InChI=1S/C21H27N5O4/c1-29-10-11-30-19(23)15-13-24-17(12-16(15)22)25-20(27)26-18(21(28)8-5-9-21)14-6-3-2-4-7-14/h2-4,6-7,12-13,18,23,28H,5,8-11H2,1H3,(H4,22,24,25,26,27)/b23-19-/t18-/m0/s1.
What are the key properties of 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate?
2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate has a molecular weight of 413.48 g/mol, XLogP of 2.43, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate is sourced from PubChem (CID 118373965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).