5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine

C12H13BrClN3S — CID 79072973

IUPAC5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(C(C)Nc2nc(Cl)ncc2Br)c(C)s1
InChIInChI=1S/C12H13BrClN3S/c1-6-4-9(8(3)18-6)7(2)16-11-10(13)5-15-12(14)17-11/h4-5,7H,1-3H3,(H,15,16,17)
InChIKeyIBUSZOCZURDAPT-UHFFFAOYSA-N
MW346.68 g/mol
LogP4.74
Rot. Bonds3

About 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine

5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 79072973) has the molecular formula C12H13BrClN3S and a molecular weight of 346.68 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine
PubChem CID79072973
Molecular FormulaC12H13BrClN3S
Molecular Weight346.68 g/mol
Exact Mass344.97
IUPAC Name5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(C(C)Nc2nc(Cl)ncc2Br)c(C)s1
InChIInChI=1S/C12H13BrClN3S/c1-6-4-9(8(3)18-6)7(2)16-11-10(13)5-15-12(14)17-11/h4-5,7H,1-3H3,(H,15,16,17)
InChIKeyIBUSZOCZURDAPT-UHFFFAOYSA-N
XLogP4.74
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.68
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-1,2,4-triazin-5-amine
CID 81037604
3-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-(trifluoromethyl)pyridin-2-amine
CID 63541349
4-bromo-2,6-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43126565
4-bromo-2,3-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 107787895
6-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine
CID 54965289
5-bromo-2-chloro-N-(1-pyridin-2-ylethyl)pyrimidin-4-amine
CID 79075980
5-bromo-2-chloro-N-(1,1,1-trifluoropropan-2-yl)pyrimidin-4-amine
CID 130908908
4-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80802390
3,5-dichloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43101504
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-methyl-1H-imidazol-2-amine
CID 106565436
3-[(5-bromo-2-chloropyrimidin-4-yl)amino]-4-methylpentan-1-ol
CID 106352563
6-chloro-2-cyclopropyl-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-5-methylpyrimidin-4-amine
CID 80979822

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine (CID 79072973) is 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(C(C)Nc2nc(Cl)ncc2Br)c(C)s1.
What is the InChIKey of 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is IBUSZOCZURDAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3S/c1-6-4-9(8(3)18-6)7(2)16-11-10(13)5-15-12(14)17-11/h4-5,7H,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine?
5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 346.68 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 79072973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).