N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C21H20ClN5OS — CID 18687014

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-n3ccnc3)nc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C21H20ClN5OS/c1-28-16-7-6-13(10-15(16)22)11-24-19-18-14-4-2-3-5-17(14)29-20(18)26-21(25-19)27-9-8-23-12-27/h6-10,12H,2-5,11H2,1H3,(H,24,25,26)
InChIKeyZXHUICOHUUULHY-UHFFFAOYSA-N
MW425.95 g/mol
LogP5.03
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18687014) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18687014
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CNc2nc(-n3ccnc3)nc3sc4c(c23)CCCC4)cc1Cl
InChIInChI=1S/C21H20ClN5OS/c1-28-16-7-6-13(10-15(16)22)11-24-19-18-14-4-2-3-5-17(14)29-20(18)26-21(25-19)27-9-8-23-12-27/h6-10,12H,2-5,11H2,1H3,(H,24,25,26)
InChIKeyZXHUICOHUUULHY-UHFFFAOYSA-N
XLogP5.03
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal
CID 91807032
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile
CID 15432463
N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18460405
1-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl-(2-hydroxypropyl)amino]propan-2-ol
CID 10185622
N-[(3-chloro-4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;cyclohexanecarboxylic acid
CID 67554009
N-(2H-azepin-5-yl)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methanesulfonamide
CID 142149877
[3-[(3-chloro-4-methoxyphenyl)methylamino]-5-pyridin-4-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-morpholin-4-ylmethanone
CID 10231018
ethyl 3-[(3-chloro-4-methoxyphenyl)methylamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-5-carboxylate
CID 15512592
N-(3-chloro-4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35478031
3-[(3-chloro-4-methoxyphenyl)methylamino]-N,N-dimethyl-5-pyridin-3-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxamide
CID 10118290
N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686820
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18460336

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 18687014) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is COc1ccc(CNc2nc(-n3ccnc3)nc3sc4c(c23)CCCC4)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is ZXHUICOHUUULHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-28-16-7-6-13(10-15(16)22)11-24-19-18-14-4-2-3-5-17(14)29-20(18)26-21(25-19)27-9-8-23-12-27/h6-10,12H,2-5,11H2,1H3,(H,24,25,26).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 425.95 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-imidazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18687014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).