4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine

C12H13BrN4S — CID 80890440

IUPAC4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine
SMILESCCNc1ncc(C)c(Sc2ncccc2Br)n1
InChIInChI=1S/C12H13BrN4S/c1-3-14-12-16-7-8(2)10(17-12)18-11-9(13)5-4-6-15-11/h4-7H,3H2,1-2H3,(H,14,16,17)
InChIKeyKJNJBCNLMCSRQO-UHFFFAOYSA-N
MW325.24 g/mol
LogP3.53
Rot. Bonds4

About 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine

4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine (PubChem CID 80890440) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine
PubChem CID80890440
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine
SMILESCCNc1ncc(C)c(Sc2ncccc2Br)n1
InChIInChI=1S/C12H13BrN4S/c1-3-14-12-16-7-8(2)10(17-12)18-11-9(13)5-4-6-15-11/h4-7H,3H2,1-2H3,(H,14,16,17)
InChIKeyKJNJBCNLMCSRQO-UHFFFAOYSA-N
XLogP3.53
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-ethyl-4-pyridin-2-ylsulfanylpyrimidin-2-amine
CID 80882339
N-ethyl-5-methyl-4-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 80893375
N-ethyl-5-methyl-4-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
CID 106928372
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethylpyrazin-2-amine
CID 80890787
N-ethyl-5-methyl-4-(1,3,4-thiadiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 80893038
4-butylsulfanyl-N-ethyl-5-methylpyrimidin-2-amine
CID 80884313
6-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-propylpyrimidin-4-amine
CID 80890169
N-ethyl-5-methyl-4-(7H-purin-6-ylsulfanyl)pyrimidin-2-amine
CID 80892340
N-ethyl-5-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 80882882
1-[6-[(3-bromo-2-pyridinyl)sulfanyl]-5-methyl-3-pyridinyl]-N-methylmethanamine
CID 80651010
5-bromo-N-ethyl-4-(1H-imidazol-2-ylsulfanyl)pyrimidin-2-amine
CID 107784857
5-bromo-2-N-ethylpyrimidine-2,4-diamine
CID 80797744

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine (CID 80890440) is 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine is CCNc1ncc(C)c(Sc2ncccc2Br)n1.
What is the InChIKey of 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine?
The InChIKey is KJNJBCNLMCSRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S/c1-3-14-12-16-7-8(2)10(17-12)18-11-9(13)5-4-6-15-11/h4-7H,3H2,1-2H3,(H,14,16,17).
What are the key properties of 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine?
4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine has a molecular weight of 325.24 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2-pyridinyl)sulfanyl]-N-ethyl-5-methylpyrimidin-2-amine is sourced from PubChem (CID 80890440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).