2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H29ClN2O5 — CID 110847238

IUPAC2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C25H29ClN2O5/c1-5-31-21-12-18(9-10-20(21)32-14-17-7-6-8-19(26)11-17)23-22(16(4)27-25(30)28-23)24(29)33-13-15(2)3/h6-12,15,23H,5,13-14H2,1-4H3,(H2,27,28,30)
InChIKeyYSPKBZJBTRDPJL-UHFFFAOYSA-N
MW472.97 g/mol
LogP5.14
Rot. Bonds9

About 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847238) has the molecular formula C25H29ClN2O5 and a molecular weight of 472.97 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847238
Molecular FormulaC25H29ClN2O5
Molecular Weight472.97 g/mol
Exact Mass472.18
IUPAC Name2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OCc1cccc(Cl)c1
InChIInChI=1S/C25H29ClN2O5/c1-5-31-21-12-18(9-10-20(21)32-14-17-7-6-8-19(26)11-17)23-22(16(4)27-25(30)28-23)24(29)33-13-15(2)3/h6-12,15,23H,5,13-14H2,1-4H3,(H2,27,28,30)
InChIKeyYSPKBZJBTRDPJL-UHFFFAOYSA-N
XLogP5.14
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.97
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846286
2-methylpropyl 4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847254
2-methylpropyl 4-[3-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845961
2-methylpropyl 4-(3-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844173
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121538
ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121539
2-methylpropyl 4-[3-[(3,4-dichlorophenyl)methoxy]-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847582
propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847268
benzyl 4-(3,4-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843593
2-methoxyethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39906876
2-methylpropyl 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846415
benzyl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845914

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847238) is 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC(C)C)ccc1OCc1cccc(Cl)c1.
What is the InChIKey of 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YSPKBZJBTRDPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5/c1-5-31-21-12-18(9-10-20(21)32-14-17-7-6-8-19(26)11-17)23-22(16(4)27-25(30)28-23)24(29)33-13-15(2)3/h6-12,15,23H,5,13-14H2,1-4H3,(H2,27,28,30).
What are the key properties of 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).