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

C26H29FN4O5 — CID 15951614

IUPACmethyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C(C)(C)C)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C26H29FN4O5/c1-26(2,3)24(34)29-17-8-10-18(11-9-17)31-22(32)20-13-16(27)14-28-21(20)30(25(31)35)19-7-5-6-15(12-19)23(33)36-4/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,29,34)
InChIKeyOTGZAOICJRCXKX-UHFFFAOYSA-N
MW496.54 g/mol
LogP3.12
Rot. Bonds4

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

methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 15951614) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID15951614
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC Namemethyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C(C)(C)C)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C26H29FN4O5/c1-26(2,3)24(34)29-17-8-10-18(11-9-17)31-22(32)20-13-16(27)14-28-21(20)30(25(31)35)19-7-5-6-15(12-19)23(33)36-4/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,29,34)
InChIKeyOTGZAOICJRCXKX-UHFFFAOYSA-N
XLogP3.12
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
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-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 15951614) is methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C(C)(C)C)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is OTGZAOICJRCXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-26(2,3)24(34)29-17-8-10-18(11-9-17)31-22(32)20-13-16(27)14-28-21(20)30(25(31)35)19-7-5-6-15(12-19)23(33)36-4/h5-7,12-14,17-18H,8-11H2,1-4H3,(H,29,34).
What are the key properties of methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 496.54 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-(2,2-dimethylpropanoylamino)cyclohexyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 15951614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).