methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

C26H29FN4O5 — CID 15952985

IUPACmethyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)CC(C)C)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C26H29FN4O5/c1-15(2)11-22(32)29-18-7-9-19(10-8-18)31-24(33)21-13-17(27)14-28-23(21)30(26(31)35)20-6-4-5-16(12-20)25(34)36-3/h4-6,12-15,18-19H,7-11H2,1-3H3,(H,29,32)
InChIKeyWCDJDUBRLAQRIH-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.12
Rot. Bonds6

About methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 15952985) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID15952985
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Namemethyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)CC(C)C)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C26H29FN4O5/c1-15(2)11-22(32)29-18-7-9-19(10-8-18)31-24(33)21-13-17(27)14-28-23(21)30(26(31)35)20-6-4-5-16(12-20)25(34)36-3/h4-6,12-15,18-19H,7-11H2,1-3H3,(H,29,32)
InChIKeyWCDJDUBRLAQRIH-UHFFFAOYSA-N
XLogP3.12
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 15952985) is methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)CC(C)C)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is WCDJDUBRLAQRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-15(2)11-22(32)29-18-7-9-19(10-8-18)31-24(33)21-13-17(27)14-28-23(21)30(26(31)35)20-6-4-5-16(12-20)25(34)36-3/h4-6,12-15,18-19H,7-11H2,1-3H3,(H,29,32).
What are the key properties of methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 496.54 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-fluoro-3-[4-(3-methylbutanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 15952985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).