ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate

C26H24Cl2N4O2S — CID 53309512

IUPACethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)nc2)N(Cc2ccc(Cl)nc2)C1c1ccccc1
InChIInChI=1S/C26H24Cl2N4O2S/c1-3-34-25(33)23-17(2)31-26(35-16-19-10-12-22(28)30-14-19)32(15-18-9-11-21(27)29-13-18)24(23)20-7-5-4-6-8-20/h4-14,24H,3,15-16H2,1-2H3
InChIKeyOMJCKYOHCHGRQP-UHFFFAOYSA-N
MW527.48 g/mol
LogP6.47
Rot. Bonds7

About ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate

ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 53309512) has the molecular formula C26H24Cl2N4O2S and a molecular weight of 527.48 g/mol. Its IUPAC name is ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID53309512
Molecular FormulaC26H24Cl2N4O2S
Molecular Weight527.48 g/mol
Exact Mass526.10
IUPAC Nameethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)nc2)N(Cc2ccc(Cl)nc2)C1c1ccccc1
InChIInChI=1S/C26H24Cl2N4O2S/c1-3-34-25(33)23-17(2)31-26(35-16-19-10-12-22(28)30-14-19)32(15-18-9-11-21(27)29-13-18)24(23)20-7-5-4-6-8-20/h4-14,24H,3,15-16H2,1-2H3
InChIKeyOMJCKYOHCHGRQP-UHFFFAOYSA-N
XLogP6.47
TPSA67.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate (CID 53309512) is ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N=C(SCc2ccc(Cl)nc2)N(Cc2ccc(Cl)nc2)C1c1ccccc1.
What is the InChIKey of ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is OMJCKYOHCHGRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2S/c1-3-34-25(33)23-17(2)31-26(35-16-19-10-12-22(28)30-14-19)32(15-18-9-11-21(27)29-13-18)24(23)20-7-5-4-6-8-20/h4-14,24H,3,15-16H2,1-2H3.
What are the key properties of ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate?
ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 527.48 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-chloro-3-pyridinyl)methyl]-2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-methyl-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 53309512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).