3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate

C23H24ClN4O6- — CID 4912145

IUPAC3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate
SMILESCCCCn1c([O-])c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O
InChIInChI=1S/C23H25ClN4O6/c1-3-5-9-27-20(30)16(18(29)25-22(27)32)15-13-11-12(24)7-8-14(13)34-19-17(15)21(31)28(10-6-4-2)23(33)26-19/h7-8,11,15,30H,3-6,9-10H2,1-2H3,(H,26,33)(H,25,29,32)/p-1
InChIKeyBZMANHOGFYJXDB-UHFFFAOYSA-M
MW487.92 g/mol
LogP2.00
Rot. Bonds7

About 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate

3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate (PubChem CID 4912145) has the molecular formula C23H24ClN4O6- and a molecular weight of 487.92 g/mol. Its IUPAC name is 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate
PubChem CID4912145
Molecular FormulaC23H24ClN4O6-
Molecular Weight487.92 g/mol
Exact Mass487.14
IUPAC Name3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate
SMILESCCCCn1c([O-])c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O
InChIInChI=1S/C23H25ClN4O6/c1-3-5-9-27-20(30)16(18(29)25-22(27)32)15-13-11-12(24)7-8-14(13)34-19-17(15)21(31)28(10-6-4-2)23(33)26-19/h7-8,11,15,30H,3-6,9-10H2,1-2H3,(H,26,33)(H,25,29,32)/p-1
InChIKeyBZMANHOGFYJXDB-UHFFFAOYSA-M
XLogP2.00
TPSA142.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate (CID 4912145) is 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate is CCCCn1c([O-])c(C2c3cc(Cl)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O.
What is the InChIKey of 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate?
The InChIKey is BZMANHOGFYJXDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25ClN4O6/c1-3-5-9-27-20(30)16(18(29)25-22(27)32)15-13-11-12(24)7-8-14(13)34-19-17(15)21(31)28(10-6-4-2)23(33)26-19/h7-8,11,15,30H,3-6,9-10H2,1-2H3,(H,26,33)(H,25,29,32)/p-1.
What are the key properties of 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate?
3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate has a molecular weight of 487.92 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(3-butyl-7-chloro-2,4-dioxo-1,5-dihydrochromeno[2,3-d]pyrimidin-5-yl)-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 4912145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).