ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H25FN2O5 — CID 126372456

IUPACethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H25FN2O5/c1-3-34-26(31)23-24(18-7-5-4-6-8-18)29-27(32)30-25(23)19-11-14-21(22(15-19)33-2)35-16-17-9-12-20(28)13-10-17/h4-15,25H,3,16H2,1-2H3,(H2,29,30,32)/t25-/m0/s1
InChIKeyLLVOYERTRLYAAH-VWLOTQADSA-N
MW476.50 g/mol
LogP4.74
Rot. Bonds8

About ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 126372456) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID126372456
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Nameethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C27H25FN2O5/c1-3-34-26(31)23-24(18-7-5-4-6-8-18)29-27(32)30-25(23)19-11-14-21(22(15-19)33-2)35-16-17-9-12-20(28)13-10-17/h4-15,25H,3,16H2,1-2H3,(H2,29,30,32)/t25-/m0/s1
InChIKeyLLVOYERTRLYAAH-VWLOTQADSA-N
XLogP4.74
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4R)-5-ethoxycarbonyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]-2-methoxyphenoxy]acetic acid
CID 51852574
methyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845655
ethyl 4-[3-[(2-chlorophenyl)methoxy]-4-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846822
methyl 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846416
ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845036
ethyl (4S)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2370299
ethyl (4S)-4-[3-methoxy-4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41056647
ethyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846728
propyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845654
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
ethyl (4R)-4-(3-methoxy-4-propoxyphenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291354

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 126372456) is ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LLVOYERTRLYAAH-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-3-34-26(31)23-24(18-7-5-4-6-8-18)29-27(32)30-25(23)19-11-14-21(22(15-19)33-2)35-16-17-9-12-20(28)13-10-17/h4-15,25H,3,16H2,1-2H3,(H2,29,30,32)/t25-/m0/s1.
What are the key properties of ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 476.50 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 126372456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).