4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride

C42H35Cl4N6O2PS2 — CID 162109587

IUPAC4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride
SMILESCSC1=NC(c2ccncc2)=C(c2ccc3ccccc3c2)C(Cl)N1C.CSc1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c(=O)n1C.O=P(Cl)(Cl)Cl
InChIInChI=1S/C21H18ClN3S.C21H17N3OS.Cl3OP/c1-25-20(22)18(17-8-7-14-5-3-4-6-16(14)13-17)19(24-21(25)26-2)15-9-11-23-12-10-15;1-24-20(25)18(17-8-7-14-5-3-4-6-16(14)13-17)19(23-21(24)26-2)15-9-11-22-12-10-15;1-5(2,3)4/h3-13,20H,1-2H3;3-13H,1-2H3;
InChIKeyZFYXGDGQNUSVMJ-UHFFFAOYSA-N
MW892.70 g/mol
LogP12.53
Rot. Bonds5

About 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride

4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride (PubChem CID 162109587) has the molecular formula C42H35Cl4N6O2PS2 and a molecular weight of 892.70 g/mol. Its IUPAC name is 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride.

Molecular Properties

Compound Name4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride
PubChem CID162109587
Molecular FormulaC42H35Cl4N6O2PS2
Molecular Weight892.70 g/mol
Exact Mass890.08
IUPAC Name4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride
SMILESCSC1=NC(c2ccncc2)=C(c2ccc3ccccc3c2)C(Cl)N1C.CSc1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c(=O)n1C.O=P(Cl)(Cl)Cl
InChIInChI=1S/C21H18ClN3S.C21H17N3OS.Cl3OP/c1-25-20(22)18(17-8-7-14-5-3-4-6-16(14)13-17)19(24-21(25)26-2)15-9-11-23-12-10-15;1-24-20(25)18(17-8-7-14-5-3-4-6-16(14)13-17)19(23-21(24)26-2)15-9-11-22-12-10-15;1-5(2,3)4/h3-13,20H,1-2H3;3-13H,1-2H3;
InChIKeyZFYXGDGQNUSVMJ-UHFFFAOYSA-N
XLogP12.53
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.70
LogP ≤ 512.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride?
The IUPAC name of 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride (CID 162109587) is 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride.
What is the SMILES notation for 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride?
The canonical SMILES for 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride is CSC1=NC(c2ccncc2)=C(c2ccc3ccccc3c2)C(Cl)N1C.CSc1nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c(=O)n1C.O=P(Cl)(Cl)Cl.
What is the InChIKey of 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride?
The InChIKey is ZFYXGDGQNUSVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3S.C21H17N3OS.Cl3OP/c1-25-20(22)18(17-8-7-14-5-3-4-6-16(14)13-17)19(24-21(25)26-2)15-9-11-23-12-10-15;1-24-20(25)18(17-8-7-14-5-3-4-6-16(14)13-17)19(23-21(24)26-2)15-9-11-22-12-10-15;1-5(2,3)4/h3-13,20H,1-2H3;3-13H,1-2H3;.
What are the key properties of 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride?
4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride has a molecular weight of 892.70 g/mol, XLogP of 12.53, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-yl-4H-pyrimidine;3-methyl-2-methylsulfanyl-5-naphthalen-2-yl-6-pyridin-4-ylpyrimidin-4-one;phosphoryl trichloride is sourced from PubChem (CID 162109587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).