methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

C18H19F2N5O6 — CID 91061659

IUPACmethyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESC=N/C(CNC(=O)N1C(=O)NC(COC)=C(C(=O)OC)C1c1ccc(F)c(F)c1)=N/O
InChIInChI=1S/C18H19F2N5O6/c1-21-13(24-29)7-22-17(27)25-15(9-4-5-10(19)11(20)6-9)14(16(26)31-3)12(8-30-2)23-18(25)28/h4-6,15,29H,1,7-8H2,2-3H3,(H,22,27)(H,23,28)/b24-13+
InChIKeySAOFPMAUFFPDLU-ZMOGYAJESA-N
MW439.38 g/mol
LogP1.30
Rot. Bonds6

About methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 91061659) has the molecular formula C18H19F2N5O6 and a molecular weight of 439.38 g/mol. Its IUPAC name is methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
PubChem CID91061659
Molecular FormulaC18H19F2N5O6
Molecular Weight439.38 g/mol
Exact Mass439.13
IUPAC Namemethyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
SMILESC=N/C(CNC(=O)N1C(=O)NC(COC)=C(C(=O)OC)C1c1ccc(F)c(F)c1)=N/O
InChIInChI=1S/C18H19F2N5O6/c1-21-13(24-29)7-22-17(27)25-15(9-4-5-10(19)11(20)6-9)14(16(26)31-3)12(8-30-2)23-18(25)28/h4-6,15,29H,1,7-8H2,2-3H3,(H,22,27)(H,23,28)/b24-13+
InChIKeySAOFPMAUFFPDLU-ZMOGYAJESA-N
XLogP1.30
TPSA141.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,4-difluorophenyl)-3-[[2-hydroxy-3-(methylideneamino)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20662645
methyl 4-(3,4-difluorophenyl)-3-[[(2Z)-2-hydroxyimino-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20674612
2-isocyanoethyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-(methylcarbamoyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20662620
methyl 3-[2-[[1-(2-aminophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 18727007
methyl 3-[3-[4-cyano-4-(2,4-dichlorophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 15516919
methyl (4S)-3-[2-[[1-(2-cyano-4-fluorophenyl)piperidin-4-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 59885555
methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[2-nitroso-3-(4-pyridin-2-ylpiperidin-1-yl)propyl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 91035509
methyl 3-[2-[[1-(2-cyanophenyl)pyrrolidin-3-yl]amino]ethylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 18727015
methyl (4S)-3-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate;hydrochloride
CID 11520238
methyl 4-(3,4-difluorophenyl)-3-[3-[4-(furan-2-yl)-4-phenylpiperidin-1-yl]propylcarbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 70119586
methyl 4-(3,4-difluorophenyl)-6-(methoxymethyl)-3-[[1-[4-(2-methoxyphenyl)cyclohexyl]azetidin-3-yl]carbamoyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 20668634
methyl 4-(3,4-difluorophenyl)-3-[[(3R)-1-[4-(2-fluorophenyl)cyclohexyl]pyrrolidin-3-yl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate
CID 54402793

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate (CID 91061659) is methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is C=N/C(CNC(=O)N1C(=O)NC(COC)=C(C(=O)OC)C1c1ccc(F)c(F)c1)=N/O.
What is the InChIKey of methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is SAOFPMAUFFPDLU-ZMOGYAJESA-N. The full InChI is InChI=1S/C18H19F2N5O6/c1-21-13(24-29)7-22-17(27)25-15(9-4-5-10(19)11(20)6-9)14(16(26)31-3)12(8-30-2)23-18(25)28/h4-6,15,29H,1,7-8H2,2-3H3,(H,22,27)(H,23,28)/b24-13+.
What are the key properties of methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate?
methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 439.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-difluorophenyl)-3-[[(2E)-2-hydroxyimino-2-(methylideneamino)ethyl]carbamoyl]-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 91061659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).