1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H25N3O4 — CID 18819827

IUPAC1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ncccn2)c1
InChIInChI=1S/C27H25N3O4/c1-4-5-12-33-19-9-6-8-18(15-19)23-22-24(31)20-13-16(2)17(3)14-21(20)34-25(22)26(32)30(23)27-28-10-7-11-29-27/h6-11,13-15,23H,4-5,12H2,1-3H3
InChIKeyCGEKAPALMQVVBT-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.13
Rot. Bonds6

About 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18819827) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18819827
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ncccn2)c1
InChIInChI=1S/C27H25N3O4/c1-4-5-12-33-19-9-6-8-18(15-19)23-22-24(31)20-13-16(2)17(3)14-21(20)34-25(22)26(32)30(23)27-28-10-7-11-29-27/h6-11,13-15,23H,4-5,12H2,1-3H3
InChIKeyCGEKAPALMQVVBT-UHFFFAOYSA-N
XLogP5.13
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-butoxyphenyl)-6,7-dimethyl-2-(3-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856983
1-(3-butoxyphenyl)-2-(4-fluorophenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856977
6,7-dimethyl-1-(3-pentoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857022
2-(3-chlorophenyl)-6,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857028
1-(3-butoxyphenyl)-6,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856975
1-(3-ethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,2-oxazol-3-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4906400
6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819801
1-(4-butoxyphenyl)-7-fluoro-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820787
1-(3,4-dichlorophenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3782168
1-(3-methoxyphenyl)-6,7-dimethyl-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3548049
(1R)-1-(3-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305038
1-(3-butoxyphenyl)-7-methyl-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857968

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18819827) is 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2ncccn2)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CGEKAPALMQVVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-4-5-12-33-19-9-6-8-18(15-19)23-22-24(31)20-13-16(2)17(3)14-21(20)34-25(22)26(32)30(23)27-28-10-7-11-29-27/h6-11,13-15,23H,4-5,12H2,1-3H3.
What are the key properties of 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 455.51 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-6,7-dimethyl-2-pyrimidin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18819827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).