4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C19H30N4O3 — CID 58497485

IUPAC4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCCC1CCCCO1)C(=O)C2
InChIInChI=1S/C19H30N4O3/c1-2-3-11-26-19-21-17(20)15-13-16(24)23(18(15)22-19)10-6-4-8-14-9-5-7-12-25-14/h14H,2-13H2,1H3,(H2,20,21,22)
InChIKeyQTLHYKUIRAAPIY-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.87
Rot. Bonds9

About 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58497485) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID58497485
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(CCCCC1CCCCO1)C(=O)C2
InChIInChI=1S/C19H30N4O3/c1-2-3-11-26-19-21-17(20)15-13-16(24)23(18(15)22-19)10-6-4-8-14-9-5-7-12-25-14/h14H,2-13H2,1H3,(H2,20,21,22)
InChIKeyQTLHYKUIRAAPIY-UHFFFAOYSA-N
XLogP2.87
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.87
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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Related Compounds

4-amino-2-butoxy-7-[6-(oxan-2-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58290962
4-amino-2-(2-cyclopropylethoxy)-7-[3-(oxan-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497567
4-amino-2-(2-cyclopropylethoxy)-7-[3-(oxolan-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497477
4-amino-2-butoxy-7-[4-(1-cyclohexylpiperidin-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306250
4-amino-2-butoxy-7-[4-(2,2-dimethyloxan-4-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58497572
4-amino-2-butoxy-7-[3-(1-ethylpiperidin-2-yl)propyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306055
4-amino-2-butoxy-7-[6-(1-ethylpiperidin-4-yl)hexyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306131
4-amino-2-butoxy-7-(3-piperidin-4-ylpropyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306265
4-amino-7-[3-(azepan-1-yl)propyl]-2-butoxy-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082098
4-amino-2-butoxy-7-[2-(1-propylpiperidin-4-yl)ethyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58306089
4-amino-2-butoxy-8-[3-(oxan-3-yl)propyl]-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 163443981
4-amino-2-butoxy-7-[[1-(2-hydroxyethyl)piperidin-3-yl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 149158016

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58497485) is 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(CCCCC1CCCCO1)C(=O)C2.
What is the InChIKey of 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is QTLHYKUIRAAPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-2-3-11-26-19-21-17(20)15-13-16(24)23(18(15)22-19)10-6-4-8-14-9-5-7-12-25-14/h14H,2-13H2,1H3,(H2,20,21,22).
What are the key properties of 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 362.47 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-7-[4-(oxan-2-yl)butyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58497485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).