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

C21H19Cl2N5S — CID 18460405

IUPACN-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nccn1-c1nc(NCc2ccc(Cl)c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H19Cl2N5S/c1-12-24-8-9-28(12)21-26-19(25-11-13-6-7-15(22)16(23)10-13)18-14-4-2-3-5-17(14)29-20(18)27-21/h6-10H,2-5,11H2,1H3,(H,25,26,27)
InChIKeyLOWKSUIKFZJROZ-UHFFFAOYSA-N
MW444.39 g/mol
LogP5.98
Rot. Bonds4

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

N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 18460405) has the molecular formula C21H19Cl2N5S and a molecular weight of 444.39 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID18460405
Molecular FormulaC21H19Cl2N5S
Molecular Weight444.39 g/mol
Exact Mass443.07
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nccn1-c1nc(NCc2ccc(Cl)c(Cl)c2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C21H19Cl2N5S/c1-12-24-8-9-28(12)21-26-19(25-11-13-6-7-15(22)16(23)10-13)18-14-4-2-3-5-17(14)29-20(18)27-21/h6-10H,2-5,11H2,1H3,(H,25,26,27)
InChIKeyLOWKSUIKFZJROZ-UHFFFAOYSA-N
XLogP5.98
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanal
CID 91807032
N-[(3-nitrophenyl)methyl]-2-pyrazol-1-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18460336
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
N-benzyl-2-(1,2,4-triazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18686820
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanenitrile
CID 15432463
N-[(4-methylphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2685915
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
6-ethyl-N-[(4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18460389
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
10-methyl-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 55828562
5-chloro-N-[(3,4-dichlorophenyl)methyl]-6-methyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 18460090

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 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) is N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1nccn1-c1nc(NCc2ccc(Cl)c(Cl)c2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LOWKSUIKFZJROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5S/c1-12-24-8-9-28(12)21-26-19(25-11-13-6-7-15(22)16(23)10-13)18-14-4-2-3-5-17(14)29-20(18)27-21/h6-10H,2-5,11H2,1H3,(H,25,26,27).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 444.39 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-2-(2-methylimidazol-1-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18460405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).