2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine

C9H8BrN5S — CID 104779064

IUPAC2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2ccncc2Br)n1
InChIInChI=1S/C9H8BrN5S/c10-5-4-13-2-1-6(5)16-9-14-7(11)3-8(12)15-9/h1-4H,(H4,11,12,14,15)
InChIKeyDCTTUTISUCNFIF-UHFFFAOYSA-N
MW298.17 g/mol
LogP1.95
Rot. Bonds2

About 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine

2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine (PubChem CID 104779064) has the molecular formula C9H8BrN5S and a molecular weight of 298.17 g/mol. Its IUPAC name is 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
PubChem CID104779064
Molecular FormulaC9H8BrN5S
Molecular Weight298.17 g/mol
Exact Mass296.97
IUPAC Name2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2ccncc2Br)n1
InChIInChI=1S/C9H8BrN5S/c10-5-4-13-2-1-6(5)16-9-14-7(11)3-8(12)15-9/h1-4H,(H4,11,12,14,15)
InChIKeyDCTTUTISUCNFIF-UHFFFAOYSA-N
XLogP1.95
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-bromo-4-pyridinyl)sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106924225
2-[(3-bromo-4-pyridinyl)sulfanyl]-1,3-oxazole
CID 106924193
4-(5-bromopyrimidin-2-yl)sulfanylpyridin-3-amine
CID 63872669
2-[(3-bromo-4-pyridinyl)sulfanyl]benzoic acid
CID 104776612
4-[(3-bromo-4-pyridinyl)sulfanyl]naphthalen-1-ol
CID 104777738
5-[(3-bromo-4-pyridinyl)sulfanyl]-2-chlorobenzoic acid
CID 113451989
3-bromo-4-(2-methylfuran-3-yl)sulfanylpyridine
CID 107781341
3-[(3-bromo-4-pyridinyl)sulfanyl]butan-2-ol
CID 107771144
5-[(3-bromo-4-pyridinyl)sulfanyl]-3-ethyl-1,2,4-thiadiazole
CID 104779107
2-[(3-bromo-4-pyridinyl)sulfanyl]acetic acid
CID 104776610
3-bromo-4-(1-methyltetrazol-5-yl)sulfanylpyridine
CID 104778992
2-(5-bromo-2-chloropyrimidin-4-yl)sulfanylpyrimidine-4,6-diamine
CID 79072544

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine (CID 104779064) is 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(Sc2ccncc2Br)n1.
What is the InChIKey of 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The InChIKey is DCTTUTISUCNFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5S/c10-5-4-13-2-1-6(5)16-9-14-7(11)3-8(12)15-9/h1-4H,(H4,11,12,14,15).
What are the key properties of 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine has a molecular weight of 298.17 g/mol, XLogP of 1.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 104779064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).