ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate

C28H27ClN4O5 — CID 4840477

IUPACethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C28H27ClN4O5/c1-3-37-27(35)24-25(17-9-5-4-6-10-17)32-28(30)33-26(24)18-13-14-21(22(15-18)36-2)38-16-23(34)31-20-12-8-7-11-19(20)29/h4-15,26H,3,16H2,1-2H3,(H,31,34)(H3,30,32,33)
InChIKeyRMDNUEVCXVBIPO-UHFFFAOYSA-N
MW535.00 g/mol
LogP4.30
Rot. Bonds9

About ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 4840477) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID4840477
Molecular FormulaC28H27ClN4O5
Molecular Weight535.00 g/mol
Exact Mass534.17
IUPAC Nameethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1
InChIInChI=1S/C28H27ClN4O5/c1-3-37-27(35)24-25(17-9-5-4-6-10-17)32-28(30)33-26(24)18-13-14-21(22(15-18)36-2)38-16-23(34)31-20-12-8-7-11-19(20)29/h4-15,26H,3,16H2,1-2H3,(H,31,34)(H3,30,32,33)
InChIKeyRMDNUEVCXVBIPO-UHFFFAOYSA-N
XLogP4.30
TPSA124.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.00
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-amino-4-(3,5-dimethoxyphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 167165844
ethyl (5R)-5-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126385926
ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3896605
2-[4-[(4R)-5-ethoxycarbonyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 51852574
2-[4-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 19580117
ethyl 2-amino-4-(3,5-dichlorophenyl)-6-(3-methylphenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 167165963
ethyl 2-amino-4-(2,4-dimethylphenyl)-6-phenyl-1,4-dihydropyrimidine-5-carboxylate
CID 167165880
ethyl 7-(3,4-dimethoxyphenyl)-5-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135548923
ethyl 5-[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxylate
CID 169400993
ethyl 2-[[2-(2-chloro-4-phenylphenoxy)acetyl]amino]benzoate
CID 7653195
ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846822
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate (CID 4840477) is ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(N)=NC1c1ccc(OCC(=O)Nc2ccccc2Cl)c(OC)c1.
What is the InChIKey of ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is RMDNUEVCXVBIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-3-37-27(35)24-25(17-9-5-4-6-10-17)32-28(30)33-26(24)18-13-14-21(22(15-18)36-2)38-16-23(34)31-20-12-8-7-11-19(20)29/h4-15,26H,3,16H2,1-2H3,(H,31,34)(H3,30,32,33).
What are the key properties of ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 535.00 g/mol, XLogP of 4.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]-6-phenyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4840477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).