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

C14H13Cl2FN4O2 — CID 66600410

IUPACmethyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1Cl
InChIInChI=1S/C14H13Cl2FN4O2/c1-21(2)11-7(15)5-4-6(9(11)17)13-19-10(14(22)23-3)8(16)12(18)20-13/h4-5H,1-3H3,(H2,18,19,20)
InChIKeySWKKIFSNPLPZCC-UHFFFAOYSA-N
MW359.19 g/mol
LogP3.02
Rot. Bonds3

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

methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate (PubChem CID 66600410) has the molecular formula C14H13Cl2FN4O2 and a molecular weight of 359.19 g/mol. Its IUPAC name is methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
PubChem CID66600410
Molecular FormulaC14H13Cl2FN4O2
Molecular Weight359.19 g/mol
Exact Mass358.04
IUPAC Namemethyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1Cl
InChIInChI=1S/C14H13Cl2FN4O2/c1-21(2)11-7(15)5-4-6(9(11)17)13-19-10(14(22)23-3)8(16)12(18)20-13/h4-5H,1-3H3,(H2,18,19,20)
InChIKeySWKKIFSNPLPZCC-UHFFFAOYSA-N
XLogP3.02
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate (CID 66600410) is methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1Cl.
What is the InChIKey of methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate?
The InChIKey is SWKKIFSNPLPZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2FN4O2/c1-21(2)11-7(15)5-4-6(9(11)17)13-19-10(14(22)23-3)8(16)12(18)20-13/h4-5H,1-3H3,(H2,18,19,20).
What are the key properties of methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate?
methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate has a molecular weight of 359.19 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-chloro-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 66600410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).