6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

C21H25N3O2S — CID 133272873

IUPAC6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NCC3(c4ccc(OC)cc4)CCOCC3)ncnc2s1
InChIInChI=1S/C21H25N3O2S/c1-3-17-12-18-19(23-14-24-20(18)27-17)22-13-21(8-10-26-11-9-21)15-4-6-16(25-2)7-5-15/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,22,23,24)
InChIKeyVRGCZEOXEWVDOA-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.42
Rot. Bonds6

About 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine

6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 133272873) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID133272873
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(NCC3(c4ccc(OC)cc4)CCOCC3)ncnc2s1
InChIInChI=1S/C21H25N3O2S/c1-3-17-12-18-19(23-14-24-20(18)27-17)22-13-21(8-10-26-11-9-21)15-4-6-16(25-2)7-5-15/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,22,23,24)
InChIKeyVRGCZEOXEWVDOA-UHFFFAOYSA-N
XLogP4.42
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine (CID 133272873) is 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(NCC3(c4ccc(OC)cc4)CCOCC3)ncnc2s1.
What is the InChIKey of 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is VRGCZEOXEWVDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-3-17-12-18-19(23-14-24-20(18)27-17)22-13-21(8-10-26-11-9-21)15-4-6-16(25-2)7-5-15/h4-7,12,14H,3,8-11,13H2,1-2H3,(H,22,23,24).
What are the key properties of 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine?
6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 383.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133272873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).