methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23FN4O4 — CID 95181381

IUPACmethyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O4/c1-28-18(26)15-14(10-24-8-6-12(7-9-24)17(21)25)22-19(27)23-16(15)11-2-4-13(20)5-3-11/h2-5,12,16H,6-10H2,1H3,(H2,21,25)(H2,22,23,27)/t16-/m1/s1
InChIKeySOYMDWLMOCJHRF-MRXNPFEDSA-N
MW390.42 g/mol
LogP0.80
Rot. Bonds5

About methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 95181381) has the molecular formula C19H23FN4O4 and a molecular weight of 390.42 g/mol. Its IUPAC name is methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID95181381
Molecular FormulaC19H23FN4O4
Molecular Weight390.42 g/mol
Exact Mass390.17
IUPAC Namemethyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C19H23FN4O4/c1-28-18(26)15-14(10-24-8-6-12(7-9-24)17(21)25)22-19(27)23-16(15)11-2-4-13(20)5-3-11/h2-5,12,16H,6-10H2,1H3,(H2,21,25)(H2,22,23,27)/t16-/m1/s1
InChIKeySOYMDWLMOCJHRF-MRXNPFEDSA-N
XLogP0.80
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-4-(4-fluorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7741103
methyl (4S)-4-(4-fluorophenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181414
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 29021147
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46820478
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181411
ethyl (4S)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-difluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183889
methyl 6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46858380
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456923
methyl (4R)-4-(4-fluorophenyl)-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181407
ethyl 6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(3,4-dimethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920797
methyl (4S)-4-(3,4-dimethoxyphenyl)-2-oxo-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7456966
methyl (4S)-4-(3,4-dimethoxyphenyl)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95201918

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 95181381) is methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CN2CCC(C(N)=O)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SOYMDWLMOCJHRF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23FN4O4/c1-28-18(26)15-14(10-24-8-6-12(7-9-24)17(21)25)22-19(27)23-16(15)11-2-4-13(20)5-3-11/h2-5,12,16H,6-10H2,1H3,(H2,21,25)(H2,22,23,27)/t16-/m1/s1.
What are the key properties of methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 390.42 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-[(4-carbamoylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 95181381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).