N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide

C20H22N4O5 — CID 59304924

IUPACN-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCCc1cc(=O)oc2nc(OCc3ccnc(NC(=O)C(C)(C)C)c3)[nH]c(=O)c12
InChIInChI=1S/C20H22N4O5/c1-5-12-9-14(25)29-17-15(12)16(26)23-19(24-17)28-10-11-6-7-21-13(8-11)22-18(27)20(2,3)4/h6-9H,5,10H2,1-4H3,(H,21,22,27)(H,23,24,26)
InChIKeyZBTSRMLTIIVCCW-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.40
Rot. Bonds5

About N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide

N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide (PubChem CID 59304924) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide
PubChem CID59304924
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC NameN-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide
SMILESCCc1cc(=O)oc2nc(OCc3ccnc(NC(=O)C(C)(C)C)c3)[nH]c(=O)c12
InChIInChI=1S/C20H22N4O5/c1-5-12-9-14(25)29-17-15(12)16(26)23-19(24-17)28-10-11-6-7-21-13(8-11)22-18(27)20(2,3)4/h6-9H,5,10H2,1-4H3,(H,21,22,27)(H,23,24,26)
InChIKeyZBTSRMLTIIVCCW-UHFFFAOYSA-N
XLogP2.40
TPSA127.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide (CID 59304924) is N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide is CCc1cc(=O)oc2nc(OCc3ccnc(NC(=O)C(C)(C)C)c3)[nH]c(=O)c12.
What is the InChIKey of N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide?
The InChIKey is ZBTSRMLTIIVCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-5-12-9-14(25)29-17-15(12)16(26)23-19(24-17)28-10-11-6-7-21-13(8-11)22-18(27)20(2,3)4/h6-9H,5,10H2,1-4H3,(H,21,22,27)(H,23,24,26).
What are the key properties of N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide?
N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide has a molecular weight of 398.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-ethyl-4,7-dioxo-3H-pyrano[2,3-d]pyrimidin-2-yl)oxymethyl]-2-pyridinyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 59304924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).