N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C22H27N3O2S — CID 51125575

IUPACN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(C)cc1C1(CNc2ncnc3sc(C)c(C)c23)CCOCC1
InChIInChI=1S/C22H27N3O2S/c1-14-5-6-18(26-4)17(11-14)22(7-9-27-10-8-22)12-23-20-19-15(2)16(3)28-21(19)25-13-24-20/h5-6,11,13H,7-10,12H2,1-4H3,(H,23,24,25)
InChIKeyKZXHOKPGHFIRDM-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.79
Rot. Bonds5

About N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 51125575) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID51125575
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(C)cc1C1(CNc2ncnc3sc(C)c(C)c23)CCOCC1
InChIInChI=1S/C22H27N3O2S/c1-14-5-6-18(26-4)17(11-14)22(7-9-27-10-8-22)12-23-20-19-15(2)16(3)28-21(19)25-13-24-20/h5-6,11,13H,7-10,12H2,1-4H3,(H,23,24,25)
InChIKeyKZXHOKPGHFIRDM-UHFFFAOYSA-N
XLogP4.79
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 51125575) is N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is COc1ccc(C)cc1C1(CNc2ncnc3sc(C)c(C)c23)CCOCC1.
What is the InChIKey of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is KZXHOKPGHFIRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-14-5-6-18(26-4)17(11-14)22(7-9-27-10-8-22)12-23-20-19-15(2)16(3)28-21(19)25-13-24-20/h5-6,11,13H,7-10,12H2,1-4H3,(H,23,24,25).
What are the key properties of N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 397.54 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 51125575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).