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

C16H16ClFN4O2 — CID 59432103

IUPACmethyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(N(C)C)c2F)nc1C(=O)OC
InChIInChI=1S/C16H16ClFN4O2/c1-5-8-12(16(23)24-4)20-15(21-14(8)19)9-6-7-10(17)13(11(9)18)22(2)3/h5-7H,1H2,2-4H3,(H2,19,20,21)
InChIKeyLBCMPGUKPRFPEJ-UHFFFAOYSA-N
MW350.78 g/mol
LogP3.01
Rot. Bonds4

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

methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate (PubChem CID 59432103) has the molecular formula C16H16ClFN4O2 and a molecular weight of 350.78 g/mol. Its IUPAC name is methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
PubChem CID59432103
Molecular FormulaC16H16ClFN4O2
Molecular Weight350.78 g/mol
Exact Mass350.09
IUPAC Namemethyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate
SMILESC=Cc1c(N)nc(-c2ccc(Cl)c(N(C)C)c2F)nc1C(=O)OC
InChIInChI=1S/C16H16ClFN4O2/c1-5-8-12(16(23)24-4)20-15(21-14(8)19)9-6-7-10(17)13(11(9)18)22(2)3/h5-7H,1H2,2-4H3,(H2,19,20,21)
InChIKeyLBCMPGUKPRFPEJ-UHFFFAOYSA-N
XLogP3.01
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate?
The IUPAC name of methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate (CID 59432103) is methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate is C=Cc1c(N)nc(-c2ccc(Cl)c(N(C)C)c2F)nc1C(=O)OC.
What is the InChIKey of methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate?
The InChIKey is LBCMPGUKPRFPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O2/c1-5-8-12(16(23)24-4)20-15(21-14(8)19)9-6-7-10(17)13(11(9)18)22(2)3/h5-7H,1H2,2-4H3,(H2,19,20,21).
What are the key properties of methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate?
methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate has a molecular weight of 350.78 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-ethenylpyrimidine-4-carboxylate is sourced from PubChem (CID 59432103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).