ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate

C28H27N3O5 — CID 4969429

IUPACethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H27N3O5/c1-3-35-27(33)23-24(19-7-5-4-6-8-19)30-28(29)31-25(23)20-13-15-22(16-14-20)36-17-18-9-11-21(12-10-18)26(32)34-2/h4-16,25H,3,17H2,1-2H3,(H3,29,30,31)
InChIKeyOMGCEXFUZSETOU-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.99
Rot. Bonds8

About ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 4969429) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID4969429
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Nameethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C28H27N3O5/c1-3-35-27(33)23-24(19-7-5-4-6-8-19)30-28(29)31-25(23)20-13-15-22(16-14-20)36-17-18-9-11-21(12-10-18)26(32)34-2/h4-16,25H,3,17H2,1-2H3,(H3,29,30,31)
InChIKeyOMGCEXFUZSETOU-UHFFFAOYSA-N
XLogP3.99
TPSA112.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate (CID 4969429) is ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(OCc2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is OMGCEXFUZSETOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-35-27(33)23-24(19-7-5-4-6-8-19)30-28(29)31-25(23)20-13-15-22(16-14-20)36-17-18-9-11-21(12-10-18)26(32)34-2/h4-16,25H,3,17H2,1-2H3,(H3,29,30,31).
What are the key properties of ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4969429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).