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

C21H25ClN4O3PS+ — CID 91603360

IUPAC[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium
SMILESC=[P+](C)COCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIInChI=1S/C21H25ClN4O3PS/c1-14-15(5-4-6-16(14)22)11-26-17(12-29-13-30(2)3)23-20(27)18-19(26)24-21(31-18)25-7-9-28-10-8-25/h4-6H,2,7-13H2,1,3H3/q+1
InChIKeyOTLZXXHLGBTSJS-UHFFFAOYSA-N
MW479.95 g/mol
LogP3.72
Rot. Bonds7

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

[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium (PubChem CID 91603360) has the molecular formula C21H25ClN4O3PS+ and a molecular weight of 479.95 g/mol. Its IUPAC name is [4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium.

Molecular Properties

Compound Name[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium
PubChem CID91603360
Molecular FormulaC21H25ClN4O3PS+
Molecular Weight479.95 g/mol
Exact Mass479.11
IUPAC Name[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium
SMILESC=[P+](C)COCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C
InChIInChI=1S/C21H25ClN4O3PS/c1-14-15(5-4-6-16(14)22)11-26-17(12-29-13-30(2)3)23-20(27)18-19(26)24-21(31-18)25-7-9-28-10-8-25/h4-6H,2,7-13H2,1,3H3/q+1
InChIKeyOTLZXXHLGBTSJS-UHFFFAOYSA-N
XLogP3.72
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium?
The IUPAC name of [4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium (CID 91603360) is [4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium.
What is the SMILES notation for [4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium?
The canonical SMILES for [4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium is C=[P+](C)COCc1nc(=O)c2sc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1C.
What is the InChIKey of [4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium?
The InChIKey is OTLZXXHLGBTSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3PS/c1-14-15(5-4-6-16(14)22)11-26-17(12-29-13-30(2)3)23-20(27)18-19(26)24-21(31-18)25-7-9-28-10-8-25/h4-6H,2,7-13H2,1,3H3/q+1.
What are the key properties of [4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium?
[4-[(3-chloro-2-methylphenyl)methyl]-2-morpholin-4-yl-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium has a molecular weight of 479.95 g/mol, XLogP of 3.72, 7 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-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]methoxymethyl-methyl-methylidenephosphanium is sourced from PubChem (CID 91603360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).