(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium

C19H27ClN3O4+ — CID 9136909

IUPAC(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2cc(Cl)ccc2OC)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H26ClN3O4/c1-5-14-17(18(24)27-6-2)15(22-19(25)21-14)11-23(3)10-12-9-13(20)7-8-16(12)26-4/h7-9,14H,5-6,10-11H2,1-4H3,(H2,21,22,25)/p+1/t14-/m1/s1
InChIKeyHCPKDNPTCIKZIL-CQSZACIVSA-O
MW396.90 g/mol
LogP1.27
Rot. Bonds8

About (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium

(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (PubChem CID 9136909) has the molecular formula C19H27ClN3O4+ and a molecular weight of 396.90 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
PubChem CID9136909
Molecular FormulaC19H27ClN3O4+
Molecular Weight396.90 g/mol
Exact Mass396.17
IUPAC Name(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)Cc2cc(Cl)ccc2OC)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H26ClN3O4/c1-5-14-17(18(24)27-6-2)15(22-19(25)21-14)11-23(3)10-12-9-13(20)7-8-16(12)26-4/h7-9,14H,5-6,10-11H2,1-4H3,(H2,21,22,25)/p+1/t14-/m1/s1
InChIKeyHCPKDNPTCIKZIL-CQSZACIVSA-O
XLogP1.27
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4S)-6-[[2-(5-chloro-2-methoxyphenyl)acetyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8616137
ethyl (4S)-6-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9136912
(3,4-dimethoxyphenyl)methyl-[[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9058192
(4-chlorophenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
CID 9040675
[(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
ethyl 4-ethyl-6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18088676
ethyl (4S)-4-ethyl-6-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8805637
ethyl (4S)-4-ethyl-6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8524302
ethyl (4S)-6-[(2,4-dichlorobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7862997
[(4S)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[[4-(methylcarbamoyl)phenyl]methyl]azanium
CID 9124201
ethyl (4R)-6-[(5-chloro-2-hydroxybenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8604227

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The IUPAC name of (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (CID 9136909) is (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The canonical SMILES for (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is CCOC(=O)C1=C(C[NH+](C)Cc2cc(Cl)ccc2OC)NC(=O)N[C@@H]1CC.
What is the InChIKey of (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The InChIKey is HCPKDNPTCIKZIL-CQSZACIVSA-O. The full InChI is InChI=1S/C19H26ClN3O4/c1-5-14-17(18(24)27-6-2)15(22-19(25)21-14)11-23(3)10-12-9-13(20)7-8-16(12)26-4/h7-9,14H,5-6,10-11H2,1-4H3,(H2,21,22,25)/p+1/t14-/m1/s1.
What are the key properties of (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium has a molecular weight of 396.90 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)methyl-[[(4R)-5-ethoxycarbonyl-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is sourced from PubChem (CID 9136909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).