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

C18H19ClN4O3S — CID 66780337

IUPAC4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(N3CCOCC3)nc21
InChIInChI=1S/C18H19ClN4O3S/c1-11-12(3-2-4-13(11)19)9-23-14(10-24)20-17(25)15-16(23)21-18(27-15)22-5-7-26-8-6-22/h2-4,24H,5-10H2,1H3
InChIKeyVCAGBYZINBCVJR-UHFFFAOYSA-N
MW406.90 g/mol
LogP2.19
Rot. Bonds4

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

4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 66780337) has the molecular formula C18H19ClN4O3S and a molecular weight of 406.90 g/mol. Its IUPAC name is 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID66780337
Molecular FormulaC18H19ClN4O3S
Molecular Weight406.90 g/mol
Exact Mass406.09
IUPAC Name4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(N3CCOCC3)nc21
InChIInChI=1S/C18H19ClN4O3S/c1-11-12(3-2-4-13(11)19)9-23-14(10-24)20-17(25)15-16(23)21-18(27-15)22-5-7-26-8-6-22/h2-4,24H,5-10H2,1H3
InChIKeyVCAGBYZINBCVJR-UHFFFAOYSA-N
XLogP2.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.90
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 66780337) is 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1c(Cl)cccc1Cn1c(CO)nc(=O)c2sc(N3CCOCC3)nc21.
What is the InChIKey of 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VCAGBYZINBCVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O3S/c1-11-12(3-2-4-13(11)19)9-23-14(10-24)20-17(25)15-16(23)21-18(27-15)22-5-7-26-8-6-22/h2-4,24H,5-10H2,1H3.
What are the key properties of 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 406.90 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 66780337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).