methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate

C21H20Cl2FN5O2 — CID 67495906

IUPACmethyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(NCc2ncccc2C)c1Cl
InChIInChI=1S/C21H20Cl2FN5O2/c1-11-6-5-9-25-14(11)10-26-20-15(23)17(21(30)31-4)27-19(28-20)12-7-8-13(22)18(16(12)24)29(2)3/h5-9H,10H2,1-4H3,(H,26,27,28)
InChIKeyVBRPROZXNHQMHZ-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.76
Rot. Bonds6

About methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate

methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate (PubChem CID 67495906) has the molecular formula C21H20Cl2FN5O2 and a molecular weight of 464.33 g/mol. Its IUPAC name is methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate
PubChem CID67495906
Molecular FormulaC21H20Cl2FN5O2
Molecular Weight464.33 g/mol
Exact Mass463.10
IUPAC Namemethyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(NCc2ncccc2C)c1Cl
InChIInChI=1S/C21H20Cl2FN5O2/c1-11-6-5-9-25-14(11)10-26-20-15(23)17(21(30)31-4)27-19(28-20)12-7-8-13(22)18(16(12)24)29(2)3/h5-9H,10H2,1-4H3,(H,26,27,28)
InChIKeyVBRPROZXNHQMHZ-UHFFFAOYSA-N
XLogP4.76
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate (CID 67495906) is methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(NCc2ncccc2C)c1Cl.
What is the InChIKey of methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate?
The InChIKey is VBRPROZXNHQMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O2/c1-11-6-5-9-25-14(11)10-26-20-15(23)17(21(30)31-4)27-19(28-20)12-7-8-13(22)18(16(12)24)29(2)3/h5-9H,10H2,1-4H3,(H,26,27,28).
What are the key properties of methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate?
methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate has a molecular weight of 464.33 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-6-[(3-methyl-2-pyridinyl)methylamino]pyrimidine-4-carboxylate is sourced from PubChem (CID 67495906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).