4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine

C25H29FN4O2S — CID 143792164

IUPAC4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCCC(CCNc1nc2c(c(Nc3cccc(F)c3)n1)S(=O)CC2)c1ccc(OC)cc1
InChIInChI=1S/C25H29FN4O2S/c1-3-5-17(18-8-10-21(32-2)11-9-18)12-14-27-25-29-22-13-15-33(31)23(22)24(30-25)28-20-7-4-6-19(26)16-20/h4,6-11,16-17H,3,5,12-15H2,1-2H3,(H2,27,28,29,30)
InChIKeyBGJIRLARBVYCDL-UHFFFAOYSA-N
MW468.60 g/mol
LogP5.42
Rot. Bonds10

About 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine

4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 143792164) has the molecular formula C25H29FN4O2S and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID143792164
Molecular FormulaC25H29FN4O2S
Molecular Weight468.60 g/mol
Exact Mass468.20
IUPAC Name4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine
SMILESCCCC(CCNc1nc2c(c(Nc3cccc(F)c3)n1)S(=O)CC2)c1ccc(OC)cc1
InChIInChI=1S/C25H29FN4O2S/c1-3-5-17(18-8-10-21(32-2)11-9-18)12-14-27-25-29-22-13-15-33(31)23(22)24(30-25)28-20-7-4-6-19(26)16-20/h4,6-11,16-17H,3,5,12-15H2,1-2H3,(H2,27,28,29,30)
InChIKeyBGJIRLARBVYCDL-UHFFFAOYSA-N
XLogP5.42
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine (CID 143792164) is 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is CCCC(CCNc1nc2c(c(Nc3cccc(F)c3)n1)S(=O)CC2)c1ccc(OC)cc1.
What is the InChIKey of 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is BGJIRLARBVYCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2S/c1-3-5-17(18-8-10-21(32-2)11-9-18)12-14-27-25-29-22-13-15-33(31)23(22)24(30-25)28-20-7-4-6-19(26)16-20/h4,6-11,16-17H,3,5,12-15H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 468.60 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-fluorophenyl)-2-N-[3-(4-methoxyphenyl)hexyl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 143792164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).