N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H27N4O2S+ — CID 2460468

IUPACN-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C22H26N4O2S/c1-27-16-8-6-15(7-9-16)23-21-20-17-4-2-3-5-18(17)29-22(20)25-19(24-21)14-26-10-12-28-13-11-26/h6-9H,2-5,10-14H2,1H3,(H,23,24,25)/p+1
InChIKeyMCNIXRDVYWQQKN-UHFFFAOYSA-O
MW411.55 g/mol
LogP2.74
Rot. Bonds5

About N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 2460468) has the molecular formula C22H27N4O2S+ and a molecular weight of 411.55 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID2460468
Molecular FormulaC22H27N4O2S+
Molecular Weight411.55 g/mol
Exact Mass411.18
IUPAC NameN-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(Nc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C22H26N4O2S/c1-27-16-8-6-15(7-9-16)23-21-20-17-4-2-3-5-18(17)29-22(20)25-19(24-21)14-26-10-12-28-13-11-26/h6-9H,2-5,10-14H2,1H3,(H,23,24,25)/p+1
InChIKeyMCNIXRDVYWQQKN-UHFFFAOYSA-O
XLogP2.74
TPSA60.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

2-benzyl-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 91965764
1-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]phenyl]ethanone
CID 9281487
N-cyclopropyl-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2442359
N-(2-morpholin-4-ium-4-ylethyl)-10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9282515
4-[[12-[4-(2-methoxyethyl)phenoxy]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9112348
N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134152595
methyl 4-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]butanoate
CID 9195746
N-(3,4-dimethoxyphenyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2686604
N-(4-fluorophenyl)-5,6-dimethyl-2-(morpholin-4-ium-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 9212139
diethyl-[3-[[10-(morpholin-4-ium-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]amino]propyl]azanium
CID 2500023
4-[[12-(3,4-difluorophenoxy)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-10-yl]methyl]morpholin-4-ium
CID 9195985
(7S)-N-(4-methoxyphenyl)-7-methyl-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2686304

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 2460468) is N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COc1ccc(Nc2nc(C[NH+]3CCOCC3)nc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MCNIXRDVYWQQKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26N4O2S/c1-27-16-8-6-15(7-9-16)23-21-20-17-4-2-3-5-18(17)29-22(20)25-19(24-21)14-26-10-12-28-13-11-26/h6-9H,2-5,10-14H2,1H3,(H,23,24,25)/p+1.
What are the key properties of N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 411.55 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(morpholin-4-ium-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 2460468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).