ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate

C14H14ClN3O2 — CID 54851657

IUPACethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2/c1-3-20-13(19)11-8(2)17-14(16)18-12(11)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H2,16,17,18)
InChIKeyDDVUPCGIASNIQU-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.86
Rot. Bonds3

About ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate

ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate (PubChem CID 54851657) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate
PubChem CID54851657
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Nameethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc(N)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C14H14ClN3O2/c1-3-20-13(19)11-8(2)17-14(16)18-12(11)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H2,16,17,18)
InChIKeyDDVUPCGIASNIQU-UHFFFAOYSA-N
XLogP2.86
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate (CID 54851657) is ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate is CCOC(=O)c1c(C)nc(N)nc1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate?
The InChIKey is DDVUPCGIASNIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-3-20-13(19)11-8(2)17-14(16)18-12(11)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H2,16,17,18).
What are the key properties of ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate?
ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate has a molecular weight of 291.74 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(4-chlorophenyl)-6-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 54851657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).