(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen

C23H37N5O4 — CID 144599441

IUPAC(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen
SMILES[H]/N=C(\OC1CCOC(C)C1)c1cnc(NC(=O)N[C@H](CCOC)c2ccccc2)cc1N.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H31N5O4.3H2/c1-15-12-17(8-11-31-15)32-22(25)18-14-26-21(13-19(18)24)28-23(29)27-20(9-10-30-2)16-6-4-3-5-7-16;;;/h3-7,13-15,17,20,25H,8-12H2,1-2H3,(H4,24,26,27,28,29);3*1H/b25-22-;;;/t15?,17?,20-;;;/m1.../s1
InChIKeyQQSMMKOGZZWDDT-CYQRBDBZSA-N
MW447.58 g/mol
LogP4.21
Rot. Bonds8

About (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen

(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen (PubChem CID 144599441) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen.

Molecular Properties

Compound Name(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen
PubChem CID144599441
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Name(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen
SMILES[H]/N=C(\OC1CCOC(C)C1)c1cnc(NC(=O)N[C@H](CCOC)c2ccccc2)cc1N.[H][H].[H][H].[H][H]
InChIInChI=1S/C23H31N5O4.3H2/c1-15-12-17(8-11-31-15)32-22(25)18-14-26-21(13-19(18)24)28-23(29)27-20(9-10-30-2)16-6-4-3-5-7-16;;;/h3-7,13-15,17,20,25H,8-12H2,1-2H3,(H4,24,26,27,28,29);3*1H/b25-22-;;;/t15?,17?,20-;;;/m1.../s1
InChIKeyQQSMMKOGZZWDDT-CYQRBDBZSA-N
XLogP4.21
TPSA131.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-methoxyethyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123531420
2-methoxyethyl 4-amino-6-[[(S)-(1-hydroxycyclobutyl)-phenylmethyl]carbamoylamino]pyridine-3-carboximidate
CID 118373965
methyl 4-amino-6-[(2-hydroxy-1-phenylpropyl)carbamoylamino]pyridine-3-carboximidate
CID 123695637
1-(4-amino-5-carbamimidoyl-2-pyridinyl)-3-[(S)-[(2S)-oxolan-2-yl]-phenylmethyl]urea
CID 135293235
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
1-[4-amino-5-[N'-(2,2,2-trifluoroethyl)carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 162593837
methyl 4-amino-6-(3,4-dihydro-2H-chromen-3-ylcarbamoylamino)pyridine-3-carboximidate;molecular hydrogen
CID 144599263
1-[4-amino-5-[N'-[[3-(2-hydroxypropan-2-yl)cyclobutyl]methyl]carbamimidoyl]-2-pyridinyl]-3-[(1S)-2-methoxy-1-phenylethyl]urea
CID 144598671
2-methoxyethyl 4-amino-6-(carbamoylamino)pyridine-3-carboximidate
CID 144599200
1-[(1S)-2-methoxy-1-phenylethyl]-3-[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118381002
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

Frequently Asked Questions

What is the IUPAC name of (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen?
The IUPAC name of (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen (CID 144599441) is (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen.
What is the SMILES notation for (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen?
The canonical SMILES for (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen is [H]/N=C(\OC1CCOC(C)C1)c1cnc(NC(=O)N[C@H](CCOC)c2ccccc2)cc1N.[H][H].[H][H].[H][H].
What is the InChIKey of (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen?
The InChIKey is QQSMMKOGZZWDDT-CYQRBDBZSA-N. The full InChI is InChI=1S/C23H31N5O4.3H2/c1-15-12-17(8-11-31-15)32-22(25)18-14-26-21(13-19(18)24)28-23(29)27-20(9-10-30-2)16-6-4-3-5-7-16;;;/h3-7,13-15,17,20,25H,8-12H2,1-2H3,(H4,24,26,27,28,29);3*1H/b25-22-;;;/t15?,17?,20-;;;/m1.../s1.
What are the key properties of (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen?
(2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen has a molecular weight of 447.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyloxan-4-yl) 4-amino-6-[[(1R)-3-methoxy-1-phenylpropyl]carbamoylamino]pyridine-3-carboximidate;molecular hydrogen is sourced from PubChem (CID 144599441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).