1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

C25H28FN3O3S — CID 20952432

IUPAC1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1)N1CCCC1
InChIInChI=1S/C25H28FN3O3S/c26-20-6-2-1-5-19(20)16-28-21-11-14-33-22(21)24(31)29(25(28)32)15-17-7-9-18(10-8-17)23(30)27-12-3-4-13-27/h1-2,5-6,11,14,17-18H,3-4,7-10,12-13,15-16H2
InChIKeyJXCBMDFHYRUIND-UHFFFAOYSA-N
MW469.58 g/mol
LogP3.84
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione

1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 20952432) has the molecular formula C25H28FN3O3S and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID20952432
Molecular FormulaC25H28FN3O3S
Molecular Weight469.58 g/mol
Exact Mass469.18
IUPAC Name1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione
SMILESO=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1)N1CCCC1
InChIInChI=1S/C25H28FN3O3S/c26-20-6-2-1-5-19(20)16-28-21-11-14-33-22(21)24(31)29(25(28)32)15-17-7-9-18(10-8-17)23(30)27-12-3-4-13-27/h1-2,5-6,11,14,17-18H,3-4,7-10,12-13,15-16H2
InChIKeyJXCBMDFHYRUIND-UHFFFAOYSA-N
XLogP3.84
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione (CID 20952432) is 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is O=C(C1CCC(Cn2c(=O)c3sccc3n(Cc3ccccc3F)c2=O)CC1)N1CCCC1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is JXCBMDFHYRUIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3S/c26-20-6-2-1-5-19(20)16-28-21-11-14-33-22(21)24(31)29(25(28)32)15-17-7-9-18(10-8-17)23(30)27-12-3-4-13-27/h1-2,5-6,11,14,17-18H,3-4,7-10,12-13,15-16H2.
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione?
1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 469.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 20952432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).