4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine

C16H11Cl2N3S2 — CID 74765921

IUPAC4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine
SMILESNc1nc(Sc2ccc(Cl)cc2)cc(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H11Cl2N3S2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H,(H2,19,20,21)
InChIKeyVYICUZXIZWGKGZ-UHFFFAOYSA-N
MW380.33 g/mol
LogP5.67
Rot. Bonds4

About 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine

4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine (PubChem CID 74765921) has the molecular formula C16H11Cl2N3S2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine
PubChem CID74765921
Molecular FormulaC16H11Cl2N3S2
Molecular Weight380.33 g/mol
Exact Mass378.98
IUPAC Name4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine
SMILESNc1nc(Sc2ccc(Cl)cc2)cc(Sc2ccc(Cl)cc2)n1
InChIInChI=1S/C16H11Cl2N3S2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H,(H2,19,20,21)
InChIKeyVYICUZXIZWGKGZ-UHFFFAOYSA-N
XLogP5.67
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine?
The IUPAC name of 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine (CID 74765921) is 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine is Nc1nc(Sc2ccc(Cl)cc2)cc(Sc2ccc(Cl)cc2)n1.
What is the InChIKey of 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine?
The InChIKey is VYICUZXIZWGKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3S2/c17-10-1-5-12(6-2-10)22-14-9-15(21-16(19)20-14)23-13-7-3-11(18)4-8-13/h1-9H,(H2,19,20,21).
What are the key properties of 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine?
4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine has a molecular weight of 380.33 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(4-chlorophenyl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 74765921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).