methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate

C19H23ClFN5O4 — CID 123261792

IUPACmethyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1c(N)cc(NC(=O)NC(c2ccc(F)c(Cl)c2)C(C)(C)O)nc1CO
InChIInChI=1S/C19H23ClFN5O4/c1-19(2,29)16(9-4-5-11(21)10(20)6-9)26-18(28)25-14-7-12(22)15(17(23)30-3)13(8-27)24-14/h4-7,16,23,27,29H,8H2,1-3H3,(H4,22,24,25,26,28)/b23-17-
InChIKeyYEMRHQGZGWPAGS-QJOMJCCJSA-N
MW439.88 g/mol
LogP2.55
Rot. Bonds6

About methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate

methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate (PubChem CID 123261792) has the molecular formula C19H23ClFN5O4 and a molecular weight of 439.88 g/mol. Its IUPAC name is methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate.

Molecular Properties

Compound Namemethyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate
PubChem CID123261792
Molecular FormulaC19H23ClFN5O4
Molecular Weight439.88 g/mol
Exact Mass439.14
IUPAC Namemethyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate
SMILES[H]/N=C(\OC)c1c(N)cc(NC(=O)NC(c2ccc(F)c(Cl)c2)C(C)(C)O)nc1CO
InChIInChI=1S/C19H23ClFN5O4/c1-19(2,29)16(9-4-5-11(21)10(20)6-9)26-18(28)25-14-7-12(22)15(17(23)30-3)13(8-27)24-14/h4-7,16,23,27,29H,8H2,1-3H3,(H4,22,24,25,26,28)/b23-17-
InChIKeyYEMRHQGZGWPAGS-QJOMJCCJSA-N
XLogP2.55
TPSA153.58 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.88
LogP ≤ 52.55
H-Bond Donors ≤ 56
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

1-[(1R)-1-(3,4-difluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365338
1-[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-3-[4-(hydroxymethyl)-3-(2-methoxyethoxy)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365184
1-[4-amino-5-(4-fluorobenzenecarboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-[(1S,2R)-1-(4-fluorophenyl)-2-hydroxybut-3-ynyl]urea
CID 144869681
1-[4-amino-5-(2-fluoropyridine-4-carboximidoyl)-6-(hydroxymethyl)-2-pyridinyl]-3-(1-phenylethyl)urea
CID 144869658
1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-hydroxy-2-methyl-1-phenylpropyl]urea
CID 118365277
methyl 4-amino-6-[[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]amino]-2-(trifluoromethyl)pyridine-3-carboximidate
CID 123617962
1-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]-3-[4-(hydroxymethyl)-3-methoxy-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 118365077
1-(5-amino-4-methanimidoyl-2-pyridinyl)-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea
CID 146229631
methyl N-[6-[[(1S)-1-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-1H-pyrazolo[4,3-c]pyridin-3-yl]carbamate
CID 118395286
1-[4-(hydroxymethyl)-3-morpholin-4-yl-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-hydroxy-2-methyl-1-phenylpropyl)urea
CID 123207997
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
2-[amino-(3-chloro-4-fluorophenyl)methyl]butanoic acid
CID 116945097

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate?
The IUPAC name of methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate (CID 123261792) is methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate.
What is the SMILES notation for methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate?
The canonical SMILES for methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate is [H]/N=C(\OC)c1c(N)cc(NC(=O)NC(c2ccc(F)c(Cl)c2)C(C)(C)O)nc1CO.
What is the InChIKey of methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate?
The InChIKey is YEMRHQGZGWPAGS-QJOMJCCJSA-N. The full InChI is InChI=1S/C19H23ClFN5O4/c1-19(2,29)16(9-4-5-11(21)10(20)6-9)26-18(28)25-14-7-12(22)15(17(23)30-3)13(8-27)24-14/h4-7,16,23,27,29H,8H2,1-3H3,(H4,22,24,25,26,28)/b23-17-.
What are the key properties of methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate?
methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate has a molecular weight of 439.88 g/mol, XLogP of 2.55, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-[[1-(3-chloro-4-fluorophenyl)-2-hydroxy-2-methylpropyl]carbamoylamino]-2-(hydroxymethyl)pyridine-3-carboximidate is sourced from PubChem (CID 123261792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).