N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C20H23F2N4O2S+ — CID 2421530

IUPACN-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(C[NH+]3CCOCC3)nc(Nc3ccc(OC(F)F)cc3)c2c1C
InChIInChI=1S/C20H22F2N4O2S/c1-12-13(2)29-19-17(12)18(23-14-3-5-15(6-4-14)28-20(21)22)24-16(25-19)11-26-7-9-27-10-8-26/h3-6,20H,7-11H2,1-2H3,(H,23,24,25)/p+1
InChIKeySAJUANGXJZMMJV-UHFFFAOYSA-O
MW421.49 g/mol
LogP3.07
Rot. Bonds6

About N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 2421530) has the molecular formula C20H23F2N4O2S+ and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID2421530
Molecular FormulaC20H23F2N4O2S+
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC NameN-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(C[NH+]3CCOCC3)nc(Nc3ccc(OC(F)F)cc3)c2c1C
InChIInChI=1S/C20H22F2N4O2S/c1-12-13(2)29-19-17(12)18(23-14-3-5-15(6-4-14)28-20(21)22)24-16(25-19)11-26-7-9-27-10-8-26/h3-6,20H,7-11H2,1-2H3,(H,23,24,25)/p+1
InChIKeySAJUANGXJZMMJV-UHFFFAOYSA-O
XLogP3.07
TPSA60.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 2421530) is N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(C[NH+]3CCOCC3)nc(Nc3ccc(OC(F)F)cc3)c2c1C.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is SAJUANGXJZMMJV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22F2N4O2S/c1-12-13(2)29-19-17(12)18(23-14-3-5-15(6-4-14)28-20(21)22)24-16(25-19)11-26-7-9-27-10-8-26/h3-6,20H,7-11H2,1-2H3,(H,23,24,25)/p+1.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 421.49 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2421530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).