2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine

C15H17Cl2N3S2 — CID 1475529

IUPAC2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine
SMILESCSCc1cc(N(C)C)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H17Cl2N3S2/c1-20(2)14-7-11(9-21-3)18-15(19-14)22-8-10-4-5-12(16)13(17)6-10/h4-7H,8-9H2,1-3H3
InChIKeyPBCPRQAWDNJQBM-UHFFFAOYSA-N
MW374.36 g/mol
LogP5.00
Rot. Bonds6

About 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine

2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine (PubChem CID 1475529) has the molecular formula C15H17Cl2N3S2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine
PubChem CID1475529
Molecular FormulaC15H17Cl2N3S2
Molecular Weight374.36 g/mol
Exact Mass373.02
IUPAC Name2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine
SMILESCSCc1cc(N(C)C)nc(SCc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C15H17Cl2N3S2/c1-20(2)14-7-11(9-21-3)18-15(19-14)22-8-10-4-5-12(16)13(17)6-10/h4-7H,8-9H2,1-3H3
InChIKeyPBCPRQAWDNJQBM-UHFFFAOYSA-N
XLogP5.00
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.36
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine?
The IUPAC name of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine (CID 1475529) is 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine is CSCc1cc(N(C)C)nc(SCc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine?
The InChIKey is PBCPRQAWDNJQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3S2/c1-20(2)14-7-11(9-21-3)18-15(19-14)22-8-10-4-5-12(16)13(17)6-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine?
2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine has a molecular weight of 374.36 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-6-(methylsulfanylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 1475529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).