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

C9H8ClN5S — CID 63779015

IUPAC2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2ccnc(Cl)c2)n1
InChIInChI=1S/C9H8ClN5S/c10-6-3-5(1-2-13-6)16-9-14-7(11)4-8(12)15-9/h1-4H,(H4,11,12,14,15)
InChIKeyOLYSETXBMRGGMK-UHFFFAOYSA-N
MW253.72 g/mol
LogP1.84
Rot. Bonds2

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

2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine (PubChem CID 63779015) has the molecular formula C9H8ClN5S and a molecular weight of 253.72 g/mol. Its IUPAC name is 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
PubChem CID63779015
Molecular FormulaC9H8ClN5S
Molecular Weight253.72 g/mol
Exact Mass253.02
IUPAC Name2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(Sc2ccnc(Cl)c2)n1
InChIInChI=1S/C9H8ClN5S/c10-6-3-5(1-2-13-6)16-9-14-7(11)4-8(12)15-9/h1-4H,(H4,11,12,14,15)
InChIKeyOLYSETXBMRGGMK-UHFFFAOYSA-N
XLogP1.84
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.72
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine (CID 63779015) is 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(Sc2ccnc(Cl)c2)n1.
What is the InChIKey of 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
The InChIKey is OLYSETXBMRGGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S/c10-6-3-5(1-2-13-6)16-9-14-7(11)4-8(12)15-9/h1-4H,(H4,11,12,14,15).
What are the key properties of 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine?
2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine has a molecular weight of 253.72 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-pyridinyl)sulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 63779015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).