[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea

C13H18N6O3 — CID 102100714

IUPAC[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea
SMILESCCOc1nc(NC(N)=O)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C13H18N6O3/c1-2-21-11-9-10(16-13(17-11)18-12(14)20)19(7-15-9)8-5-3-4-6-22-8/h7-8H,2-6H2,1H3,(H3,14,16,17,18,20)
InChIKeyXHGLZMJVPMVSDO-UHFFFAOYSA-N
MW306.33 g/mol
LogP1.41
Rot. Bonds4

About [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea

[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea (PubChem CID 102100714) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea.

Molecular Properties

Compound Name[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea
PubChem CID102100714
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea
SMILESCCOc1nc(NC(N)=O)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C13H18N6O3/c1-2-21-11-9-10(16-13(17-11)18-12(14)20)19(7-15-9)8-5-3-4-6-22-8/h7-8H,2-6H2,1H3,(H3,14,16,17,18,20)
InChIKeyXHGLZMJVPMVSDO-UHFFFAOYSA-N
XLogP1.41
TPSA117.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-ethoxy-9-(oxan-2-yl)purin-2-yl]-4-piperazin-1-ylquinolin-6-amine
CID 121464168
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
2-butoxy-N-methyl-9-(oxan-2-yl)purin-6-amine
CID 129302030
N-(4-ethoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575289
ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate
CID 87465877
N-(2-ethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575249
N-methyl-9-(oxan-2-yl)-2-propan-2-yloxypurin-6-amine
CID 135129621
2,6-difluoro-9-(oxan-2-yl)purine
CID 155436461
6-(4-ethoxyanilino)-9-(oxan-2-yl)-1H-purine-2-thione
CID 146575194
N-(4-ethoxyphenyl)-2-methylsulfanyl-9-(oxan-2-yl)purin-6-amine
CID 146574792
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
[6-amino-9-(oxolan-2-yl)purin-2-yl]-cyclopropylmethanone
CID 68931563

Frequently Asked Questions

What is the IUPAC name of [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea?
The IUPAC name of [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea (CID 102100714) is [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea.
What is the SMILES notation for [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea?
The canonical SMILES for [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea is CCOc1nc(NC(N)=O)nc2c1ncn2C1CCCCO1.
What is the InChIKey of [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea?
The InChIKey is XHGLZMJVPMVSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-2-21-11-9-10(16-13(17-11)18-12(14)20)19(7-15-9)8-5-3-4-6-22-8/h7-8H,2-6H2,1H3,(H3,14,16,17,18,20).
What are the key properties of [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea?
[6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea has a molecular weight of 306.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethoxy-9-(oxan-2-yl)purin-2-yl]urea is sourced from PubChem (CID 102100714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).