[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate

C19H20ClN5O3 — CID 87466958

IUPAC[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1ccc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C19H20ClN5O3/c1-2-21-19(26)28-13-8-6-12(7-9-13)15-16-17(24-18(20)23-15)25(11-22-16)14-5-3-4-10-27-14/h6-9,11,14H,2-5,10H2,1H3,(H,21,26)
InChIKeyHMVZYJZPBGQFBQ-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.95
Rot. Bonds4

About [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate

[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate (PubChem CID 87466958) has the molecular formula C19H20ClN5O3 and a molecular weight of 401.85 g/mol. Its IUPAC name is [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate.

Molecular Properties

Compound Name[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
PubChem CID87466958
Molecular FormulaC19H20ClN5O3
Molecular Weight401.85 g/mol
Exact Mass401.13
IUPAC Name[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
SMILESCCNC(=O)Oc1ccc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)cc1
InChIInChI=1S/C19H20ClN5O3/c1-2-21-19(26)28-13-8-6-12(7-9-13)15-16-17(24-18(20)23-15)25(11-22-16)14-5-3-4-10-27-14/h6-9,11,14H,2-5,10H2,1H3,(H,21,26)
InChIKeyHMVZYJZPBGQFBQ-UHFFFAOYSA-N
XLogP3.95
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate?
The IUPAC name of [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate (CID 87466958) is [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate.
What is the SMILES notation for [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate?
The canonical SMILES for [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate is CCNC(=O)Oc1ccc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)cc1.
What is the InChIKey of [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate?
The InChIKey is HMVZYJZPBGQFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O3/c1-2-21-19(26)28-13-8-6-12(7-9-13)15-16-17(24-18(20)23-15)25(11-22-16)14-5-3-4-10-27-14/h6-9,11,14H,2-5,10H2,1H3,(H,21,26).
What are the key properties of [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate?
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate has a molecular weight of 401.85 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate is sourced from PubChem (CID 87466958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).