4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C21H23ClN4O3S — CID 66780570

IUPAC4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cl)cccc1Cn1c(C2CCOC2)nc(=O)c2sc(N3CCOCC3)nc21
InChIInChI=1S/C21H23ClN4O3S/c1-13-14(3-2-4-16(13)22)11-26-18(15-5-8-29-12-15)23-20(27)17-19(26)24-21(30-17)25-6-9-28-10-7-25/h2-4,15H,5-12H2,1H3
InChIKeyJHEKWNAJUATFHZ-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.20
Rot. Bonds4

About 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one

4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 66780570) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID66780570
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC Name4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cl)cccc1Cn1c(C2CCOC2)nc(=O)c2sc(N3CCOCC3)nc21
InChIInChI=1S/C21H23ClN4O3S/c1-13-14(3-2-4-16(13)22)11-26-18(15-5-8-29-12-15)23-20(27)17-19(26)24-21(30-17)25-6-9-28-10-7-25/h2-4,15H,5-12H2,1H3
InChIKeyJHEKWNAJUATFHZ-UHFFFAOYSA-N
XLogP3.20
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 66780570) is 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1c(Cl)cccc1Cn1c(C2CCOC2)nc(=O)c2sc(N3CCOCC3)nc21.
What is the InChIKey of 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is JHEKWNAJUATFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-13-14(3-2-4-16(13)22)11-26-18(15-5-8-29-12-15)23-20(27)17-19(26)24-21(30-17)25-6-9-28-10-7-25/h2-4,15H,5-12H2,1H3.
What are the key properties of 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 446.96 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-5-(oxolan-3-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 66780570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).