3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate

C33H18F2N10O10 — CID 158260325

IUPAC3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate
SMILESCOC(=O)NC1=CC(=O)N(c2cc(Oc3ncccn3)c(C#N)cc2F)C1=O.N#Cc1cc(F)c(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1Oc1ncccn1
InChIInChI=1S/C17H10FN5O5.C16H8FN5O5/c1-27-17(26)22-11-6-14(24)23(15(11)25)12-7-13(9(8-19)5-10(12)18)28-16-20-3-2-4-21-16;17-9-4-8(7-18)12(27-15-19-2-1-3-20-15)6-11(9)22-13(23)5-10(14(24)25)21-16(22)26/h2-7H,1H3,(H,22,26);1-6H,(H,21,26)(H,24,25)
InChIKeyGHUJQKUVPNDGOV-UHFFFAOYSA-N
MW752.56 g/mol
LogP2.21
Rot. Bonds8

About 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate

3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate (PubChem CID 158260325) has the molecular formula C33H18F2N10O10 and a molecular weight of 752.56 g/mol. Its IUPAC name is 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate.

Molecular Properties

Compound Name3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate
PubChem CID158260325
Molecular FormulaC33H18F2N10O10
Molecular Weight752.56 g/mol
Exact Mass752.12
IUPAC Name3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate
SMILESCOC(=O)NC1=CC(=O)N(c2cc(Oc3ncccn3)c(C#N)cc2F)C1=O.N#Cc1cc(F)c(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1Oc1ncccn1
InChIInChI=1S/C17H10FN5O5.C16H8FN5O5/c1-27-17(26)22-11-6-14(24)23(15(11)25)12-7-13(9(8-19)5-10(12)18)28-16-20-3-2-4-21-16;17-9-4-8(7-18)12(27-15-19-2-1-3-20-15)6-11(9)22-13(23)5-10(14(24)25)21-16(22)26/h2-7H,1H3,(H,22,26);1-6H,(H,21,26)(H,24,25)
InChIKeyGHUJQKUVPNDGOV-UHFFFAOYSA-N
XLogP2.21
TPSA285.47 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.56
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate with MolForge

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Related Compounds

ethyl N-[1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-2,5-dioxopyrrol-3-yl]carbamate
CID 21360486
methyl 2-[4-[2-cyano-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]phenoxy]acetate
CID 23523829
2-cyano-5-(6-ethyl-2,4-dioxo-1H-pyrimidin-3-yl)-4-fluorobenzoic acid
CID 19737168
4-[2,4-dioxo-6-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-3-yl]-5-fluoro-2-(2-methylphenoxy)benzonitrile
CID 156716106
4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-2,5-difluorobenzonitrile;4-[6-[chloro(difluoro)methyl]-2,4-dioxo-1H-pyrimidin-3-yl]-5-fluoro-2-(5-methoxynaphthalen-1-yl)oxybenzonitrile;methane;5-methoxynaphthalen-1-ol
CID 157162353
1-[4-cyano-2-fluoro-5-(6-methoxynaphthalen-2-yl)oxyphenyl]-3-methyl-2,6-dioxopyrimidine-4-carboxamide
CID 22991867
2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]phenoxy]propanoic acid
CID 174178528
methyl 2-[[3-[2-chloro-5-[2,4-dioxo-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-4-fluorophenoxy]-2-pyridinyl]oxy]acetate
CID 18619210
5-fluoro-2-(2-methoxyphenoxy)-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzonitrile
CID 23380313
2-[2-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]-4-fluorophenoxy]acetic acid
CID 174178580
2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)benzoic acid
CID 67910802
2-cyano-5-(3,4-diethyl-2,6-dioxopyrimidin-1-yl)-4-fluorobenzoic acid
CID 19737150

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate?
The IUPAC name of 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate (CID 158260325) is 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate.
What is the SMILES notation for 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate?
The canonical SMILES for 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate is COC(=O)NC1=CC(=O)N(c2cc(Oc3ncccn3)c(C#N)cc2F)C1=O.N#Cc1cc(F)c(-n2c(=O)cc(C(=O)O)[nH]c2=O)cc1Oc1ncccn1.
What is the InChIKey of 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate?
The InChIKey is GHUJQKUVPNDGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10FN5O5.C16H8FN5O5/c1-27-17(26)22-11-6-14(24)23(15(11)25)12-7-13(9(8-19)5-10(12)18)28-16-20-3-2-4-21-16;17-9-4-8(7-18)12(27-15-19-2-1-3-20-15)6-11(9)22-13(23)5-10(14(24)25)21-16(22)26/h2-7H,1H3,(H,22,26);1-6H,(H,21,26)(H,24,25).
What are the key properties of 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate?
3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate has a molecular weight of 752.56 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,4-dioxo-1H-pyrimidine-6-carboxylic acid;methyl N-[1-(4-cyano-2-fluoro-5-pyrimidin-2-yloxyphenyl)-2,5-dioxopyrrol-3-yl]carbamate is sourced from PubChem (CID 158260325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).