ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate

C21H23N3O2 — CID 167165880

IUPACethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(C)cc1C
InChIInChI=1S/C21H23N3O2/c1-4-26-20(25)17-18(15-8-6-5-7-9-15)23-21(22)24-19(17)16-11-10-13(2)12-14(16)3/h5-12,19H,4H2,1-3H3,(H3,22,23,24)
InChIKeyZCWJOPRCEAZYNS-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.24
Rot. Bonds4

About ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167165880) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167165880
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Nameethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(C)cc1C
InChIInChI=1S/C21H23N3O2/c1-4-26-20(25)17-18(15-8-6-5-7-9-15)23-21(22)24-19(17)16-11-10-13(2)12-14(16)3/h5-12,19H,4H2,1-3H3,(H3,22,23,24)
InChIKeyZCWJOPRCEAZYNS-UHFFFAOYSA-N
XLogP3.24
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate (CID 167165880) is ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(C)cc1C.
What is the InChIKey of ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is ZCWJOPRCEAZYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-26-20(25)17-18(15-8-6-5-7-9-15)23-21(22)24-19(17)16-11-10-13(2)12-14(16)3/h5-12,19H,4H2,1-3H3,(H3,22,23,24).
What are the key properties of ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167165880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).