ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H27ClN2O5 — CID 2982199

IUPACethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc(Cl)cc(OC)c2OCc2ccccc2)NC(=O)N1
InChIInChI=1S/C24H27ClN2O5/c1-4-9-18-20(23(28)31-5-2)21(27-24(29)26-18)17-12-16(25)13-19(30-3)22(17)32-14-15-10-7-6-8-11-15/h6-8,10-13,21H,4-5,9,14H2,1-3H3,(H2,26,27,29)
InChIKeyZRUSVDTZDDUDGN-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.90
Rot. Bonds9

About ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2982199) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2982199
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Nameethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2cc(Cl)cc(OC)c2OCc2ccccc2)NC(=O)N1
InChIInChI=1S/C24H27ClN2O5/c1-4-9-18-20(23(28)31-5-2)21(27-24(29)26-18)17-12-16(25)13-19(30-3)22(17)32-14-15-10-7-6-8-11-15/h6-8,10-13,21H,4-5,9,14H2,1-3H3,(H2,26,27,29)
InChIKeyZRUSVDTZDDUDGN-UHFFFAOYSA-N
XLogP4.90
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2982199) is ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)C(c2cc(Cl)cc(OC)c2OCc2ccccc2)NC(=O)N1.
What is the InChIKey of ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZRUSVDTZDDUDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-4-9-18-20(23(28)31-5-2)21(27-24(29)26-18)17-12-16(25)13-19(30-3)22(17)32-14-15-10-7-6-8-11-15/h6-8,10-13,21H,4-5,9,14H2,1-3H3,(H2,26,27,29).
What are the key properties of ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.94 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2982199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).