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

C16H16ClFN4O3 — CID 66778876

IUPACmethyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C(C)=O
InChIInChI=1S/C16H16ClFN4O3/c1-7(23)10-12(16(24)25-4)20-15(21-14(10)19)8-5-6-9(17)13(11(8)18)22(2)3/h5-6H,1-4H3,(H2,19,20,21)
InChIKeyRVWALKWPNNPFQC-UHFFFAOYSA-N
MW366.78 g/mol
LogP2.57
Rot. Bonds4

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

methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate (PubChem CID 66778876) has the molecular formula C16H16ClFN4O3 and a molecular weight of 366.78 g/mol. Its IUPAC name is methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
PubChem CID66778876
Molecular FormulaC16H16ClFN4O3
Molecular Weight366.78 g/mol
Exact Mass366.09
IUPAC Namemethyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C(C)=O
InChIInChI=1S/C16H16ClFN4O3/c1-7(23)10-12(16(24)25-4)20-15(21-14(10)19)8-5-6-9(17)13(11(8)18)22(2)3/h5-6H,1-4H3,(H2,19,20,21)
InChIKeyRVWALKWPNNPFQC-UHFFFAOYSA-N
XLogP2.57
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate (CID 66778876) is methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(N(C)C)c2F)nc(N)c1C(C)=O.
What is the InChIKey of methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate?
The InChIKey is RVWALKWPNNPFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN4O3/c1-7(23)10-12(16(24)25-4)20-15(21-14(10)19)8-5-6-9(17)13(11(8)18)22(2)3/h5-6H,1-4H3,(H2,19,20,21).
What are the key properties of methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate?
methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate has a molecular weight of 366.78 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 66778876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).