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

C22H27N3O3 — CID 9261435

IUPACethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc3ccccc3c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C22H27N3O3/c1-4-18-20(21(26)28-5-2)19(24-22(27)23-18)14-25(3)13-15-10-11-16-8-6-7-9-17(16)12-15/h6-12,18H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t18-/m0/s1
InChIKeyMJPCTPBLJPXAKD-SFHVURJKSA-N
MW381.48 g/mol
LogP3.18
Rot. Bonds7

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

ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 9261435) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID9261435
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)Cc2ccc3ccccc3c2)NC(=O)N[C@H]1CC
InChIInChI=1S/C22H27N3O3/c1-4-18-20(21(26)28-5-2)19(24-22(27)23-18)14-25(3)13-15-10-11-16-8-6-7-9-17(16)12-15/h6-12,18H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t18-/m0/s1
InChIKeyMJPCTPBLJPXAKD-SFHVURJKSA-N
XLogP3.18
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4R)-4-ethyl-6-[[(3-fluorophenyl)methyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8908961
ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7828669
ethyl (4R)-6-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8798192
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)-6-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9136912
ethyl (4S)-4-ethyl-6-[[2-(2-fluorophenoxy)ethyl-methylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31749086
ethyl (4R)-6-[[2-(4-chlorophenoxy)ethyl-methylamino]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9252258
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719
ethyl (4R)-4-ethyl-2-oxo-6-(quinolin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7755166
ethyl 4-ethyl-2-oxo-6-[(2-oxochromene-3-carbonyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42888283
ethyl (4S)-6-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-4-(furan-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8695046

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 9261435) is ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)Cc2ccc3ccccc3c2)NC(=O)N[C@H]1CC.
What is the InChIKey of ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MJPCTPBLJPXAKD-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-4-18-20(21(26)28-5-2)19(24-22(27)23-18)14-25(3)13-15-10-11-16-8-6-7-9-17(16)12-15/h6-12,18H,4-5,13-14H2,1-3H3,(H2,23,24,27)/t18-/m0/s1.
What are the key properties of ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-ethyl-6-[[methyl(naphthalen-2-ylmethyl)amino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 9261435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).