[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

C20H29N4O4+ — CID 9124201

IUPAC[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2ccc(C(=O)NC)cc2)NC(=O)N[C@H]1CC
InChIInChI=1S/C20H28N4O4/c1-5-15-17(19(26)28-6-2)16(23-20(27)22-15)12-24(4)11-13-7-9-14(10-8-13)18(25)21-3/h7-10,15H,5-6,11-12H2,1-4H3,(H,21,25)(H2,22,23,27)/p+1/t15-/m0/s1
InChIKeyUCPVNFDUBCAPNV-HNNXBMFYSA-O
MW389.48 g/mol
LogP-0.03
Rot. Bonds8

About [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium

[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (PubChem CID 9124201) has the molecular formula C20H29N4O4+ and a molecular weight of 389.48 g/mol. Its IUPAC name is [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.

Molecular Properties

Compound Name[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
PubChem CID9124201
Molecular FormulaC20H29N4O4+
Molecular Weight389.48 g/mol
Exact Mass389.22
IUPAC Name[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2ccc(C(=O)NC)cc2)NC(=O)N[C@H]1CC
InChIInChI=1S/C20H28N4O4/c1-5-15-17(19(26)28-6-2)16(23-20(27)22-15)12-24(4)11-13-7-9-14(10-8-13)18(25)21-3/h7-10,15H,5-6,11-12H2,1-4H3,(H,21,25)(H2,22,23,27)/p+1/t15-/m0/s1
InChIKeyUCPVNFDUBCAPNV-HNNXBMFYSA-O
XLogP-0.03
TPSA100.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium with MolForge

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Related Compounds

(4-chlorophenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9040675
(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9058192
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-[(3-methoxyphenyl)methyl]-methylazanium
CID 8780617
2-(4-chlorophenoxy)ethyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9252257
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9136909
ethyl (4R)-4-ethyl-6-[[2-(4-hydroxyphenyl)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8672074
ethyl (4R)-4-ethyl-6-[[2-[(4-fluorobenzoyl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7877964
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4S)-6-[(4-acetamidobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7949918
(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9436965
ethyl 4-ethyl-6-[(5-methylfuran-2-carbonyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18079340
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The IUPAC name of [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium (CID 9124201) is [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium.
What is the SMILES notation for [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The canonical SMILES for [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is CCOC(=O)C1=C(C[NH+](C)Cc2ccc(C(=O)NC)cc2)NC(=O)N[C@H]1CC.
What is the InChIKey of [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
The InChIKey is UCPVNFDUBCAPNV-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H28N4O4/c1-5-15-17(19(26)28-6-2)16(23-20(27)22-15)12-24(4)11-13-7-9-14(10-8-13)18(25)21-3/h7-10,15H,5-6,11-12H2,1-4H3,(H,21,25)(H2,22,23,27)/p+1/t15-/m0/s1.
What are the key properties of [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium?
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium has a molecular weight of 389.48 g/mol, XLogP of -0.03, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium is sourced from PubChem (CID 9124201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).