ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate

C20H19Cl2N3O2 — CID 167165963

IUPACethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2cccc(C)c2)NC(N)=NC1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c1-3-27-19(26)16-17(12-6-4-5-11(2)7-12)24-20(23)25-18(16)13-8-14(21)10-15(22)9-13/h4-10,18H,3H2,1-2H3,(H3,23,24,25)
InChIKeyDQNBSJUEEPTZKP-UHFFFAOYSA-N
MW404.30 g/mol
LogP4.24
Rot. Bonds4

About ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 167165963) has the molecular formula C20H19Cl2N3O2 and a molecular weight of 404.30 g/mol. Its IUPAC name is ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID167165963
Molecular FormulaC20H19Cl2N3O2
Molecular Weight404.30 g/mol
Exact Mass403.09
IUPAC Nameethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2cccc(C)c2)NC(N)=NC1c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H19Cl2N3O2/c1-3-27-19(26)16-17(12-6-4-5-11(2)7-12)24-20(23)25-18(16)13-8-14(21)10-15(22)9-13/h4-10,18H,3H2,1-2H3,(H3,23,24,25)
InChIKeyDQNBSJUEEPTZKP-UHFFFAOYSA-N
XLogP4.24
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 54.24
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-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate (CID 167165963) is ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2cccc(C)c2)NC(N)=NC1c1cc(Cl)cc(Cl)c1.
What is the InChIKey of ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is DQNBSJUEEPTZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2/c1-3-27-19(26)16-17(12-6-4-5-11(2)7-12)24-20(23)25-18(16)13-8-14(21)10-15(22)9-13/h4-10,18H,3H2,1-2H3,(H3,23,24,25).
What are the key properties of ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 404.30 g/mol, XLogP of 4.24, 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-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 167165963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).