[4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate

C21H22N4O3 — CID 135904353

IUPAC[4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccnc3nc(N4CCC(C)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H22N4O3/c1-13-8-11-25(12-9-13)21-23-19-18(20(27)24-21)17(7-10-22-19)15-3-5-16(6-4-15)28-14(2)26/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,22,23,24,27)
InChIKeyQJQYYPVMTGZKEV-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.15
Rot. Bonds3

About [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate

[4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate (PubChem CID 135904353) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate
PubChem CID135904353
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccnc3nc(N4CCC(C)CC4)[nH]c(=O)c23)cc1
InChIInChI=1S/C21H22N4O3/c1-13-8-11-25(12-9-13)21-23-19-18(20(27)24-21)17(7-10-22-19)15-3-5-16(6-4-15)28-14(2)26/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,22,23,24,27)
InChIKeyQJQYYPVMTGZKEV-UHFFFAOYSA-N
XLogP3.15
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate?
The IUPAC name of [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate (CID 135904353) is [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate?
The canonical SMILES for [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2ccnc3nc(N4CCC(C)CC4)[nH]c(=O)c23)cc1.
What is the InChIKey of [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate?
The InChIKey is QJQYYPVMTGZKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-13-8-11-25(12-9-13)21-23-19-18(20(27)24-21)17(7-10-22-19)15-3-5-16(6-4-15)28-14(2)26/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,22,23,24,27).
What are the key properties of [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate?
[4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate has a molecular weight of 378.43 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methylpiperidin-1-yl)-4-oxo-3H-pyrido[2,3-d]pyrimidin-5-yl]phenyl] acetate is sourced from PubChem (CID 135904353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).