3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione

C27H32ClN5O3S — CID 146445149

IUPAC3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)N(C)C(C)(C)C4=O)sc23)c1CC1CNCC(C)(C)O1
InChIInChI=1S/C27H32ClN5O3S/c1-15-7-16(28)8-20(19(15)9-17-11-29-13-26(2,3)36-17)22-23-21(30-14-31-22)10-18(37-23)12-33-24(34)27(4,5)32(6)25(33)35/h7-8,10,14,17,29H,9,11-13H2,1-6H3
InChIKeyCZSNWKCTJLNKPI-UHFFFAOYSA-N
MW542.11 g/mol
LogP4.80
Rot. Bonds5

About 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione

3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione (PubChem CID 146445149) has the molecular formula C27H32ClN5O3S and a molecular weight of 542.11 g/mol. Its IUPAC name is 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione
PubChem CID146445149
Molecular FormulaC27H32ClN5O3S
Molecular Weight542.11 g/mol
Exact Mass541.19
IUPAC Name3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione
SMILESCc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)N(C)C(C)(C)C4=O)sc23)c1CC1CNCC(C)(C)O1
InChIInChI=1S/C27H32ClN5O3S/c1-15-7-16(28)8-20(19(15)9-17-11-29-13-26(2,3)36-17)22-23-21(30-14-31-22)10-18(37-23)12-33-24(34)27(4,5)32(6)25(33)35/h7-8,10,14,17,29H,9,11-13H2,1-6H3
InChIKeyCZSNWKCTJLNKPI-UHFFFAOYSA-N
XLogP4.80
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.11
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione (CID 146445149) is 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(CN4C(=O)N(C)C(C)(C)C4=O)sc23)c1CC1CNCC(C)(C)O1.
What is the InChIKey of 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione?
The InChIKey is CZSNWKCTJLNKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O3S/c1-15-7-16(28)8-20(19(15)9-17-11-29-13-26(2,3)36-17)22-23-21(30-14-31-22)10-18(37-23)12-33-24(34)27(4,5)32(6)25(33)35/h7-8,10,14,17,29H,9,11-13H2,1-6H3.
What are the key properties of 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione?
3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione has a molecular weight of 542.11 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-chloro-2-[(6,6-dimethylmorpholin-2-yl)methyl]-3-methylphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-1,5,5-trimethylimidazolidine-2,4-dione is sourced from PubChem (CID 146445149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).