6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione

C25H19FN2O3S — CID 175627238

IUPAC6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)Oc1cc(F)ccc1-c1cc2[nH]c(=O)n(-c3cccc4ccccc34)c(=O)c2s1
InChIInChI=1S/C25H19FN2O3S/c1-14(2)31-21-12-16(26)10-11-18(21)22-13-19-23(32-22)24(29)28(25(30)27-19)20-9-5-7-15-6-3-4-8-17(15)20/h3-14H,1-2H3,(H,27,30)
InChIKeyOJNIROUFNMWRPT-UHFFFAOYSA-N
MW446.50 g/mol
LogP5.49
Rot. Bonds4

About 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 175627238) has the molecular formula C25H19FN2O3S and a molecular weight of 446.50 g/mol. Its IUPAC name is 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID175627238
Molecular FormulaC25H19FN2O3S
Molecular Weight446.50 g/mol
Exact Mass446.11
IUPAC Name6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)Oc1cc(F)ccc1-c1cc2[nH]c(=O)n(-c3cccc4ccccc34)c(=O)c2s1
InChIInChI=1S/C25H19FN2O3S/c1-14(2)31-21-12-16(26)10-11-18(21)22-13-19-23(32-22)24(29)28(25(30)27-19)20-9-5-7-15-6-3-4-8-17(15)20/h3-14H,1-2H3,(H,27,30)
InChIKeyOJNIROUFNMWRPT-UHFFFAOYSA-N
XLogP5.49
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 175627238) is 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is CC(C)Oc1cc(F)ccc1-c1cc2[nH]c(=O)n(-c3cccc4ccccc34)c(=O)c2s1.
What is the InChIKey of 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is OJNIROUFNMWRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3S/c1-14(2)31-21-12-16(26)10-11-18(21)22-13-19-23(32-22)24(29)28(25(30)27-19)20-9-5-7-15-6-3-4-8-17(15)20/h3-14H,1-2H3,(H,27,30).
What are the key properties of 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 446.50 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-2-propan-2-yloxyphenyl)-3-naphthalen-1-yl-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 175627238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).