2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine

C18H18Cl2N4OS — CID 173089457

IUPAC2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCOC[C@@H]1CCCN1c1ncc2nc(Cc3c(Cl)cccc3Cl)sc2n1
InChIInChI=1S/C18H18Cl2N4OS/c1-25-10-11-4-3-7-24(11)18-21-9-15-17(23-18)26-16(22-15)8-12-13(19)5-2-6-14(12)20/h2,5-6,9,11H,3-4,7-8,10H2,1H3/t11-/m0/s1
InChIKeyATUQPOVRQRZKPV-NSHDSACASA-N
MW409.34 g/mol
LogP4.60
Rot. Bonds5

About 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine

2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 173089457) has the molecular formula C18H18Cl2N4OS and a molecular weight of 409.34 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine
PubChem CID173089457
Molecular FormulaC18H18Cl2N4OS
Molecular Weight409.34 g/mol
Exact Mass408.06
IUPAC Name2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCOC[C@@H]1CCCN1c1ncc2nc(Cc3c(Cl)cccc3Cl)sc2n1
InChIInChI=1S/C18H18Cl2N4OS/c1-25-10-11-4-3-7-24(11)18-21-9-15-17(23-18)26-16(22-15)8-12-13(19)5-2-6-14(12)20/h2,5-6,9,11H,3-4,7-8,10H2,1H3/t11-/m0/s1
InChIKeyATUQPOVRQRZKPV-NSHDSACASA-N
XLogP4.60
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(2-methoxyethyl)pyrrolidin-1-yl]-N-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 163910096
(2-chloro-6-methylanilino)-[2-[[4-[2-(methoxymethyl)pyrrolidin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]methanol
CID 58309939
2-chloro-3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyrazine
CID 129499527
4-chloro-6-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methylpyrimidine
CID 129320611
1-(2-chloro-6-nitrophenyl)-2-(methoxymethyl)piperidine
CID 163241518
4-[2-(methoxymethyl)pyrrolidin-1-yl]pyrimidine
CID 173471259
6-[2-(methoxymethyl)piperidin-1-yl]pyridin-3-amine
CID 121201557
6-[(2R)-2-(methoxymethyl)piperidin-1-yl]pyridin-3-amine
CID 129359535
4-methoxy-2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-thiazole
CID 174748579
(2-chloro-6-fluorophenyl)-[2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 110866905
6-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]pyridine-3-carboxylic acid
CID 129495333
[(2R)-1-thieno[3,2-d]pyrimidin-2-ylpyrrolidin-2-yl]methanol
CID 90958967

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine (CID 173089457) is 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine is COC[C@@H]1CCCN1c1ncc2nc(Cc3c(Cl)cccc3Cl)sc2n1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine?
The InChIKey is ATUQPOVRQRZKPV-NSHDSACASA-N. The full InChI is InChI=1S/C18H18Cl2N4OS/c1-25-10-11-4-3-7-24(11)18-21-9-15-17(23-18)26-16(22-15)8-12-13(19)5-2-6-14(12)20/h2,5-6,9,11H,3-4,7-8,10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine?
2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 409.34 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl]-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 173089457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).