3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C26H26FN3O3S — CID 2134878

IUPAC3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(C)c(Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1
InChIInChI=1S/C26H26FN3O3S/c1-14-11-15(2)20(16(3)12-14)13-29-25-21(17(4)22(34-25)24(32)28(5)6)23(31)30(26(29)33)19-9-7-18(27)8-10-19/h7-12H,13H2,1-6H3
InChIKeyLUAVLHHRWLSHHG-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.34
Rot. Bonds4

About 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 2134878) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID2134878
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cc(C)c(Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1
InChIInChI=1S/C26H26FN3O3S/c1-14-11-15(2)20(16(3)12-14)13-29-25-21(17(4)22(34-25)24(32)28(5)6)23(31)30(26(29)33)19-9-7-18(27)8-10-19/h7-12H,13H2,1-6H3
InChIKeyLUAVLHHRWLSHHG-UHFFFAOYSA-N
XLogP4.34
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 2134878) is 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cc(C)c(Cn2c(=O)n(-c3ccc(F)cc3)c(=O)c3c(C)c(C(=O)N(C)C)sc32)c(C)c1.
What is the InChIKey of 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LUAVLHHRWLSHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-14-11-15(2)20(16(3)12-14)13-29-25-21(17(4)22(34-25)24(32)28(5)6)23(31)30(26(29)33)19-9-7-18(27)8-10-19/h7-12H,13H2,1-6H3.
What are the key properties of 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 479.58 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N,N,5-trimethyl-2,4-dioxo-1-[(2,4,6-trimethylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 2134878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).