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

C18H22N4O3 — CID 2369579

IUPACethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C18H22N4O3/c1-4-25-17(23)15-12(2)20-18(24)21-16(15)13-6-8-14(9-7-13)22(3)11-5-10-19/h6-9,16H,4-5,11H2,1-3H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyDUBXKTTUYXIUKP-INIZCTEOSA-N
MW342.40 g/mol
LogP2.23
Rot. Bonds6

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

ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2369579) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2369579
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Nameethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)CCC#N)cc1
InChIInChI=1S/C18H22N4O3/c1-4-25-17(23)15-12(2)20-18(24)21-16(15)13-6-8-14(9-7-13)22(3)11-5-10-19/h6-9,16H,4-5,11H2,1-3H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyDUBXKTTUYXIUKP-INIZCTEOSA-N
XLogP2.23
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 650029
ethyl 4-(3,4-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102414677
ethyl (4R)-4-(3,4-dihydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7584002
2-cyanoethyl (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125087
2-methylpropyl (4R)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 680053
ethyl 4-[4-(2-hydroxyethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23928066
ethyl (4R)-4-[4-(2-ethoxy-2-oxoethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1102738
prop-2-enyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 623634
2-methoxyethyl 4-[4-(diethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855893
2-ethoxyethyl (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7105864
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403
2-methylsulfanylethyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855226

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2369579) is ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)CCC#N)cc1.
What is the InChIKey of ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DUBXKTTUYXIUKP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-4-25-17(23)15-12(2)20-18(24)21-16(15)13-6-8-14(9-7-13)22(3)11-5-10-19/h6-9,16H,4-5,11H2,1-3H3,(H2,20,21,24)/t16-/m0/s1.
What are the key properties of ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 342.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[4-[2-cyanoethyl(methyl)amino]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2369579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).