ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H28ClN4O3+ — CID 8704540

IUPACethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C20H27ClN4O3/c1-3-15-18(19(26)28-4-2)16(23-20(27)22-15)13-24-9-11-25(12-10-24)17-8-6-5-7-14(17)21/h5-8,15H,3-4,9-13H2,1-2H3,(H2,22,23,27)/p+1/t15-/m1/s1
InChIKeyKARRWSDQEVPQKS-OAHLLOKOSA-O
MW407.92 g/mol
LogP0.95
Rot. Bonds6

About ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8704540) has the molecular formula C20H28ClN4O3+ and a molecular weight of 407.92 g/mol. Its IUPAC name is ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8704540
Molecular FormulaC20H28ClN4O3+
Molecular Weight407.92 g/mol
Exact Mass407.18
IUPAC Nameethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C20H27ClN4O3/c1-3-15-18(19(26)28-4-2)16(23-20(27)22-15)13-24-9-11-25(12-10-24)17-8-6-5-7-14(17)21/h5-8,15H,3-4,9-13H2,1-2H3,(H2,22,23,27)/p+1/t15-/m1/s1
InChIKeyKARRWSDQEVPQKS-OAHLLOKOSA-O
XLogP0.95
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4S)-6-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8691577
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460
ethyl 6-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082810
ethyl (4S)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569496
ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 26569500
ethyl (4R)-6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31650543
ethyl 6-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42902425
ethyl (4S)-4-ethyl-2-oxo-6-[[4-(phenylcarbamoyl)piperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9134546
ethyl (4R)-4-(2-chlorophenyl)-6-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181454
ethyl (4S)-4-(2-chlorophenyl)-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95181455
ethyl (4R)-4-ethyl-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31489643
ethyl 4-ethyl-2-oxo-6-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18082806

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8704540) is ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C[NH+]2CCN(c3ccccc3Cl)CC2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KARRWSDQEVPQKS-OAHLLOKOSA-O. The full InChI is InChI=1S/C20H27ClN4O3/c1-3-15-18(19(26)28-4-2)16(23-20(27)22-15)13-24-9-11-25(12-10-24)17-8-6-5-7-14(17)21/h5-8,15H,3-4,9-13H2,1-2H3,(H2,22,23,27)/p+1/t15-/m1/s1.
What are the key properties of ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 407.92 g/mol, XLogP of 0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8704540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).