1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea

C24H27FN6O8 — CID 175248426

IUPAC1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Oc3ccc([N+](=O)[O-])cc3F)ncn2)C1.CN1CC(NC(N)=O)C1
InChIInChI=1S/C19H16FN3O7.C5H11N3O/c1-18(16(24)25)5-2-6-19(9-18,17(26)27)14-8-15(22-10-21-14)30-13-4-3-11(23(28)29)7-12(13)20;1-8-2-4(3-8)7-5(6)9/h2-5,7-8,10H,6,9H2,1H3,(H,24,25)(H,26,27);4H,2-3H2,1H3,(H3,6,7,9)
InChIKeyCKCAJBOYOKPEFV-UHFFFAOYSA-N
MW546.51 g/mol
LogP2.05
Rot. Bonds7

About 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea

1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea (PubChem CID 175248426) has the molecular formula C24H27FN6O8 and a molecular weight of 546.51 g/mol. Its IUPAC name is 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea.

Molecular Properties

Compound Name1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea
PubChem CID175248426
Molecular FormulaC24H27FN6O8
Molecular Weight546.51 g/mol
Exact Mass546.19
IUPAC Name1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea
SMILESCC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Oc3ccc([N+](=O)[O-])cc3F)ncn2)C1.CN1CC(NC(N)=O)C1
InChIInChI=1S/C19H16FN3O7.C5H11N3O/c1-18(16(24)25)5-2-6-19(9-18,17(26)27)14-8-15(22-10-21-14)30-13-4-3-11(23(28)29)7-12(13)20;1-8-2-4(3-8)7-5(6)9/h2-5,7-8,10H,6,9H2,1H3,(H,24,25)(H,26,27);4H,2-3H2,1H3,(H3,6,7,9)
InChIKeyCKCAJBOYOKPEFV-UHFFFAOYSA-N
XLogP2.05
TPSA211.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.51
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea?
The IUPAC name of 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea (CID 175248426) is 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea.
What is the SMILES notation for 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea?
The canonical SMILES for 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea is CC1(C(=O)O)C=CCC(C(=O)O)(c2cc(Oc3ccc([N+](=O)[O-])cc3F)ncn2)C1.CN1CC(NC(N)=O)C1.
What is the InChIKey of 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea?
The InChIKey is CKCAJBOYOKPEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O7.C5H11N3O/c1-18(16(24)25)5-2-6-19(9-18,17(26)27)14-8-15(22-10-21-14)30-13-4-3-11(23(28)29)7-12(13)20;1-8-2-4(3-8)7-5(6)9/h2-5,7-8,10H,6,9H2,1H3,(H,24,25)(H,26,27);4H,2-3H2,1H3,(H3,6,7,9).
What are the key properties of 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea?
1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea has a molecular weight of 546.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-fluoro-4-nitrophenoxy)pyrimidin-4-yl]-3-methylcyclohex-4-ene-1,3-dicarboxylic acid;(1-methylazetidin-3-yl)urea is sourced from PubChem (CID 175248426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).