methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

C21H21N3O4 — CID 14442119

IUPACmethyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(CC3CCCC3)c(=O)c3cccnc32)c1
InChIInChI=1S/C21H21N3O4/c1-28-20(26)15-8-4-9-16(12-15)24-18-17(10-5-11-22-18)19(25)23(21(24)27)13-14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7,13H2,1H3
InChIKeyPOUJMUAXVAJTGM-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.52
Rot. Bonds4

About methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate

methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (PubChem CID 14442119) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
PubChem CID14442119
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(-n2c(=O)n(CC3CCCC3)c(=O)c3cccnc32)c1
InChIInChI=1S/C21H21N3O4/c1-28-20(26)15-8-4-9-16(12-15)24-18-17(10-5-11-22-18)19(25)23(21(24)27)13-14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7,13H2,1H3
InChIKeyPOUJMUAXVAJTGM-UHFFFAOYSA-N
XLogP2.52
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate (CID 14442119) is methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is COC(=O)c1cccc(-n2c(=O)n(CC3CCCC3)c(=O)c3cccnc32)c1.
What is the InChIKey of methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
The InChIKey is POUJMUAXVAJTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-28-20(26)15-8-4-9-16(12-15)24-18-17(10-5-11-22-18)19(25)23(21(24)27)13-14-6-2-3-7-14/h4-5,8-12,14H,2-3,6-7,13H2,1H3.
What are the key properties of methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate?
methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(cyclopentylmethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-1-yl]benzoate is sourced from PubChem (CID 14442119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).