6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

C18H25N5O4 — CID 58354106

IUPAC6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCCCOCc1cc2cn(CC(=O)N3CCN(C)C(=O)C3)c(=O)nc2[nH]1
InChIInChI=1S/C18H25N5O4/c1-3-4-7-27-12-14-8-13-9-23(18(26)20-17(13)19-14)11-16(25)22-6-5-21(2)15(24)10-22/h8-9H,3-7,10-12H2,1-2H3,(H,19,20,26)
InChIKeyFMRAIGZDSGYQOI-UHFFFAOYSA-N
MW375.43 g/mol
LogP0.34
Rot. Bonds7

About 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one

6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (PubChem CID 58354106) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
PubChem CID58354106
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
SMILESCCCCOCc1cc2cn(CC(=O)N3CCN(C)C(=O)C3)c(=O)nc2[nH]1
InChIInChI=1S/C18H25N5O4/c1-3-4-7-27-12-14-8-13-9-23(18(26)20-17(13)19-14)11-16(25)22-6-5-21(2)15(24)10-22/h8-9H,3-7,10-12H2,1-2H3,(H,19,20,26)
InChIKeyFMRAIGZDSGYQOI-UHFFFAOYSA-N
XLogP0.34
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one (CID 58354106) is 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is CCCCOCc1cc2cn(CC(=O)N3CCN(C)C(=O)C3)c(=O)nc2[nH]1.
What is the InChIKey of 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
The InChIKey is FMRAIGZDSGYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-3-4-7-27-12-14-8-13-9-23(18(26)20-17(13)19-14)11-16(25)22-6-5-21(2)15(24)10-22/h8-9H,3-7,10-12H2,1-2H3,(H,19,20,26).
What are the key properties of 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one?
6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one has a molecular weight of 375.43 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butoxymethyl)-3-[2-(4-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]-7H-pyrrolo[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 58354106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).