N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C23H31N4O2S+ — CID 9113338

IUPACN-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(CN(C)c2nc(C[NH+]3CCOCC3)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C23H30N4O2S/c1-5-29-19-8-6-18(7-9-19)14-26(4)22-21-16(2)17(3)30-23(21)25-20(24-22)15-27-10-12-28-13-11-27/h6-9H,5,10-15H2,1-4H3/p+1
InChIKeyNCCMPOUDDAZLBC-UHFFFAOYSA-O
MW427.59 g/mol
LogP2.76
Rot. Bonds7

About N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 9113338) has the molecular formula C23H31N4O2S+ and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID9113338
Molecular FormulaC23H31N4O2S+
Molecular Weight427.59 g/mol
Exact Mass427.22
IUPAC NameN-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCOc1ccc(CN(C)c2nc(C[NH+]3CCOCC3)nc3sc(C)c(C)c23)cc1
InChIInChI=1S/C23H30N4O2S/c1-5-29-19-8-6-18(7-9-19)14-26(4)22-21-16(2)17(3)30-23(21)25-20(24-22)15-27-10-12-28-13-11-27/h6-9H,5,10-15H2,1-4H3/p+1
InChIKeyNCCMPOUDDAZLBC-UHFFFAOYSA-O
XLogP2.76
TPSA51.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 9113338) is N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is CCOc1ccc(CN(C)c2nc(C[NH+]3CCOCC3)nc3sc(C)c(C)c23)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NCCMPOUDDAZLBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O2S/c1-5-29-19-8-6-18(7-9-19)14-26(4)22-21-16(2)17(3)30-23(21)25-20(24-22)15-27-10-12-28-13-11-27/h6-9H,5,10-15H2,1-4H3/p+1.
What are the key properties of N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 427.59 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)methyl]-N,5,6-trimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 9113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).