ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H30N4O3 — CID 40791300

IUPACethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)Cc2ccc(N(C)C)cc2)NC(=O)N[C@H]1C
InChIInChI=1S/C20H30N4O3/c1-6-24(12-15-8-10-16(11-9-15)23(4)5)13-17-18(19(25)27-7-2)14(3)21-20(26)22-17/h8-11,14H,6-7,12-13H2,1-5H3,(H2,21,22,26)/t14-/m0/s1
InChIKeyHKMAYNGTTCXKMW-AWEZNQCLSA-N
MW374.49 g/mol
LogP2.09
Rot. Bonds8

About ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 40791300) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID40791300
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nameethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(CC)Cc2ccc(N(C)C)cc2)NC(=O)N[C@H]1C
InChIInChI=1S/C20H30N4O3/c1-6-24(12-15-8-10-16(11-9-15)23(4)5)13-17-18(19(25)27-7-2)14(3)21-20(26)22-17/h8-11,14H,6-7,12-13H2,1-5H3,(H2,21,22,26)/t14-/m0/s1
InChIKeyHKMAYNGTTCXKMW-AWEZNQCLSA-N
XLogP2.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-methyl-6-[[methyl-[(4-piperidin-1-ylphenyl)methyl]amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55432093
ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 52521240
ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl (4R)-6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607865
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276918
ethyl 6-[[benzyl(ethyl)amino]methyl]-4-(3-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46920841
ethyl 6-(3-bromopropyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102027126
ethyl 6-[[ethyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55354551
ethyl (4S)-4-methyl-6-[(N-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]anilino)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95785776
ethyl 4-(diethylaminomethyl)benzoate
CID 786451
ethyl (4S)-6-[(4-chlorophenyl)sulfanylmethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7892363
ethyl 6-[[benzyl(ethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8547566

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 40791300) is ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(CC)Cc2ccc(N(C)C)cc2)NC(=O)N[C@H]1C.
What is the InChIKey of ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HKMAYNGTTCXKMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-6-24(12-15-8-10-16(11-9-15)23(4)5)13-17-18(19(25)27-7-2)14(3)21-20(26)22-17/h8-11,14H,6-7,12-13H2,1-5H3,(H2,21,22,26)/t14-/m0/s1.
What are the key properties of ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 374.49 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[[[4-(dimethylamino)phenyl]methyl-ethylamino]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 40791300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).