4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

C18H15BrN4S — CID 5328416

IUPAC4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESCN(C)c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIInChI=1S/C18H15BrN4S/c1-23(2)13-6-7-15-14(9-13)16-17(24-15)18(21-10-20-16)22-12-5-3-4-11(19)8-12/h3-10H,1-2H3,(H,20,21,22)
InChIKeyVCEGHIUOGKKYHY-UHFFFAOYSA-N
MW399.32 g/mol
LogP5.42
Rot. Bonds3

About 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (PubChem CID 5328416) has the molecular formula C18H15BrN4S and a molecular weight of 399.32 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
PubChem CID5328416
Molecular FormulaC18H15BrN4S
Molecular Weight399.32 g/mol
Exact Mass398.02
IUPAC Name4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESCN(C)c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIInChI=1S/C18H15BrN4S/c1-23(2)13-6-7-15-14(9-13)16-17(24-15)18(21-10-20-16)22-12-5-3-4-11(19)8-12/h3-10H,1-2H3,(H,20,21,22)
InChIKeyVCEGHIUOGKKYHY-UHFFFAOYSA-N
XLogP5.42
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine with MolForge

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Related Compounds

Benzothieno[3,2-d]pyrimidine deriv. 61
CID 5328409
Benzothieno[3,2-d]pyrimidine deriv. 63
CID 5328411
Benzothieno[3,2-d]pyrimidine deriv. 64
CID 5328412
Thiazolo[5,4-g]quinazolin-8-amine, N-(3-bromophenyl)-
CID 5328240
N-(3-bromophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 2103474
N-(3-bromophenyl)thieno[3,2-d]pyrimidin-4-amine
CID 5328383
Benzothieno[3,2-d]pyrimidine deriv. 51
CID 5328399
Benzothieno[3,2-d]pyrimidine deriv. 52
CID 5328400
Benzothieno[3,2-d]pyrimidine deriv. 53
CID 5328401
Benzothieno[3,2-d]pyrimidine deriv. 57
CID 5328405
Benzothieno[3,2-d]pyrimidine deriv. 70
CID 5328418
Benzothieno[3,2-d]pyrimidine deriv. 71
CID 5328419

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (CID 5328416) is 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is CN(C)c1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1.
What is the InChIKey of 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The InChIKey is VCEGHIUOGKKYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4S/c1-23(2)13-6-7-15-14(9-13)16-17(24-15)18(21-10-20-16)22-12-5-3-4-11(19)8-12/h3-10H,1-2H3,(H,20,21,22).
What are the key properties of 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine has a molecular weight of 399.32 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-8-N,8-N-dimethyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 5328416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).