1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide

C18H18ClFN4O4 — CID 175908481

IUPAC1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide
SMILESCOC1CC(C(N)=O)(C(=O)Nc2cc(C)c(Oc3ncc(Cl)cn3)c(F)c2)C1
InChIInChI=1S/C18H18ClFN4O4/c1-9-3-11(24-16(26)18(15(21)25)5-12(6-18)27-2)4-13(20)14(9)28-17-22-7-10(19)8-23-17/h3-4,7-8,12H,5-6H2,1-2H3,(H2,21,25)(H,24,26)
InChIKeyLRTCOVSNTZFIJC-UHFFFAOYSA-N
MW408.82 g/mol
LogP2.59
Rot. Bonds6

About 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide

1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide (PubChem CID 175908481) has the molecular formula C18H18ClFN4O4 and a molecular weight of 408.82 g/mol. Its IUPAC name is 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide
PubChem CID175908481
Molecular FormulaC18H18ClFN4O4
Molecular Weight408.82 g/mol
Exact Mass408.10
IUPAC Name1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide
SMILESCOC1CC(C(N)=O)(C(=O)Nc2cc(C)c(Oc3ncc(Cl)cn3)c(F)c2)C1
InChIInChI=1S/C18H18ClFN4O4/c1-9-3-11(24-16(26)18(15(21)25)5-12(6-18)27-2)4-13(20)14(9)28-17-22-7-10(19)8-23-17/h3-4,7-8,12H,5-6H2,1-2H3,(H2,21,25)(H,24,26)
InChIKeyLRTCOVSNTZFIJC-UHFFFAOYSA-N
XLogP2.59
TPSA116.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-4-methoxybicyclo[2.1.1]hexane-2-carboxamide
CID 168937870
N-[4-(5-chloropyrimidin-2-yl)oxy-3-methylphenyl]butanamide
CID 11722658
1-N'-(4-chloro-2-methylphenyl)-1-N-(3,4-difluorophenyl)cyclopropane-1,1-dicarboxamide
CID 108982777
5-chloro-2-(5-chloropyrimidin-2-yl)oxypyrimidine
CID 168863078
2-[(5-chloro-3-fluoro-2-pyridinyl)oxy]-2-methylpropanamide
CID 158559506
N-[3-[(1S,5R,6S)-3-amino-5-(fluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-5-fluoro-4-methoxyphenyl]-5-chloropyridine-2-carboxamide
CID 90414897
N-(6-chloro-5-methyl-3-pyridinyl)adamantane-1-carboxamide
CID 103730509
1-carbamothioyl-N-(3,4,5-trifluorophenyl)cyclopropane-1-carboxamide
CID 80590029
methyl 1-[(3,4-difluorophenyl)carbamoyl]cyclobutane-1-carboxylate
CID 115184233
1-(4-fluoroanilino)-3-methoxycyclobutane-1-carboxamide
CID 106822441
1-[(3-fluoro-4-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62096062
N-[3-[(4R,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4,5-difluorophenyl]-5-chloro-3-fluoropyridine-2-carboxamide
CID 90373417

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide (CID 175908481) is 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide is COC1CC(C(N)=O)(C(=O)Nc2cc(C)c(Oc3ncc(Cl)cn3)c(F)c2)C1.
What is the InChIKey of 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide?
The InChIKey is LRTCOVSNTZFIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O4/c1-9-3-11(24-16(26)18(15(21)25)5-12(6-18)27-2)4-13(20)14(9)28-17-22-7-10(19)8-23-17/h3-4,7-8,12H,5-6H2,1-2H3,(H2,21,25)(H,24,26).
What are the key properties of 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide?
1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide has a molecular weight of 408.82 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(5-chloropyrimidin-2-yl)oxy-3-fluoro-5-methylphenyl]-3-methoxycyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 175908481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).