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

C25H27FN4O5 — CID 15952984

IUPACmethyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C(C)C)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C25H27FN4O5/c1-14(2)22(31)28-17-7-9-18(10-8-17)30-23(32)20-12-16(26)13-27-21(20)29(25(30)34)19-6-4-5-15(11-19)24(33)35-3/h4-6,11-14,17-18H,7-10H2,1-3H3,(H,28,31)
InChIKeyQCWXKJXHDUWHKZ-UHFFFAOYSA-N
MW482.51 g/mol
LogP2.73
Rot. Bonds5

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

methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 15952984) has the molecular formula C25H27FN4O5 and a molecular weight of 482.51 g/mol. Its IUPAC name is methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID15952984
Molecular FormulaC25H27FN4O5
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Namemethyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C(C)C)CC3)c(=O)c3cc(F)cnc32)c1
InChIInChI=1S/C25H27FN4O5/c1-14(2)22(31)28-17-7-9-18(10-8-17)30-23(32)20-12-16(26)13-27-21(20)29(25(30)34)19-6-4-5-15(11-19)24(33)35-3/h4-6,11-14,17-18H,7-10H2,1-3H3,(H,28,31)
InChIKeyQCWXKJXHDUWHKZ-UHFFFAOYSA-N
XLogP2.73
TPSA112.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 52.73
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-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 15952984) is methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(C3CCC(NC(=O)C(C)C)CC3)c(=O)c3cc(F)cnc32)c1.
What is the InChIKey of methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is QCWXKJXHDUWHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5/c1-14(2)22(31)28-17-7-9-18(10-8-17)30-23(32)20-12-16(26)13-27-21(20)29(25(30)34)19-6-4-5-15(11-19)24(33)35-3/h4-6,11-14,17-18H,7-10H2,1-3H3,(H,28,31).
What are the key properties of methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[6-fluoro-3-[4-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 482.51 g/mol, XLogP of 2.73, 5 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-(2-methylpropanoylamino)cyclohexyl]-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 15952984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).