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

C21H29N4O5+ — CID 9053634

IUPAC[2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)CC(=O)NC2CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O5/c1-4-30-20(27)18-16(11-25(2)12-17(26)22-14-7-8-14)23-21(28)24-19(18)13-5-9-15(29-3)10-6-13/h5-6,9-10,14,19H,4,7-8,11-12H2,1-3H3,(H,22,26)(H2,23,24,28)/p+1/t19-/m1/s1
InChIKeyARRXGJUDEOQWBC-LJQANCHMSA-O
MW417.49 g/mol
LogP-0.34
Rot. Bonds9

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

[2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (PubChem CID 9053634) has the molecular formula C21H29N4O5+ and a molecular weight of 417.49 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
PubChem CID9053634
Molecular FormulaC21H29N4O5+
Molecular Weight417.49 g/mol
Exact Mass417.21
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium
SMILESCCOC(=O)C1=C(C[NH+](C)CC(=O)NC2CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H28N4O5/c1-4-30-20(27)18-16(11-25(2)12-17(26)22-14-7-8-14)23-21(28)24-19(18)13-5-9-15(29-3)10-6-13/h5-6,9-10,14,19H,4,7-8,11-12H2,1-3H3,(H,22,26)(H2,23,24,28)/p+1/t19-/m1/s1
InChIKeyARRXGJUDEOQWBC-LJQANCHMSA-O
XLogP-0.34
TPSA110.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium with MolForge

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Related Compounds

[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9050009
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
methyl 6-ethyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 10755910
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7321784
ethyl (4S)-4-(4-methoxyphenyl)-6-[(4-methylphenyl)sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1258460
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
ethyl (4S)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173616
ethyl (4R)-4-(4-chlorophenyl)-6-[(4-methoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41173612
ethyl 4-(4-methoxyphenyl)-6-[(N-methylanilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18196215
ethyl 4-(4-methoxyphenyl)-6-[[1-(4-methoxyphenyl)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55552321
ethyl 6-[(1-hydroxycyclopentanecarbonyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55701636
ethyl 6-[(2-benzamido-3-hydroxypropanoyl)oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55884817

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium (CID 9053634) is [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is CCOC(=O)C1=C(C[NH+](C)CC(=O)NC2CC2)NC(=O)N[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
The InChIKey is ARRXGJUDEOQWBC-LJQANCHMSA-O. The full InChI is InChI=1S/C21H28N4O5/c1-4-30-20(27)18-16(11-25(2)12-17(26)22-14-7-8-14)23-21(28)24-19(18)13-5-9-15(29-3)10-6-13/h5-6,9-10,14,19H,4,7-8,11-12H2,1-3H3,(H,22,26)(H2,23,24,28)/p+1/t19-/m1/s1.
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium?
[2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium has a molecular weight of 417.49 g/mol, XLogP of -0.34, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl]-[[(4R)-5-ethoxycarbonyl-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl]methyl]-methylazanium is sourced from PubChem (CID 9053634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).