methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate

C21H21N3O4S — CID 38839025

IUPACmethyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nc(=O)[nH]c1C
InChIInChI=1S/C21H21N3O4S/c1-12(15-9-8-14-6-4-5-7-16(14)10-15)22-17(25)11-29-19-18(20(26)28-3)13(2)23-21(27)24-19/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,24,27)/t12-/m1/s1
InChIKeyNKBLLOOWRVLDPI-GFCCVEGCSA-N
MW411.48 g/mol
LogP2.99
Rot. Bonds6

About methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate

methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (PubChem CID 38839025) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
PubChem CID38839025
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Namemethyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)c1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nc(=O)[nH]c1C
InChIInChI=1S/C21H21N3O4S/c1-12(15-9-8-14-6-4-5-7-16(14)10-15)22-17(25)11-29-19-18(20(26)28-3)13(2)23-21(27)24-19/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,24,27)/t12-/m1/s1
InChIKeyNKBLLOOWRVLDPI-GFCCVEGCSA-N
XLogP2.99
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-methyl-2-oxo-4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]sulfanyl-1H-pyrimidine-5-carboxylate
CID 39968870
methyl 4-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 39969081
2-methoxy-N-(1-naphthalen-2-ylethyl)acetamide
CID 43011314
methyl 4-[2-(cyclohexylamino)-2-oxoethyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylate
CID 38839300
[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500450
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 51318109
4-O-ethyl 2-O-[2-(1-naphthalen-2-ylethylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508479
2-(4-methoxyphenyl)-N-[(1S)-1-naphthalen-2-ylethyl]acetamide
CID 974464
2-(cyclopropylmethylamino)-N-(1-naphthalen-2-ylethyl)acetamide;hydrochloride
CID 119685956
2-[3,7-dimethyl-1-(2-methylpropyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(1-naphthalen-2-ylethyl)acetamide
CID 16520444
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-naphthalen-2-ylethyl)acetamide
CID 112782865
2-(2-methoxyethoxy)-N-(1-naphthalen-2-ylethyl)acetamide
CID 43022550

Frequently Asked Questions

What is the IUPAC name of methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate (CID 38839025) is methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is COC(=O)c1c(SCC(=O)N[C@H](C)c2ccc3ccccc3c2)nc(=O)[nH]c1C.
What is the InChIKey of methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
The InChIKey is NKBLLOOWRVLDPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-12(15-9-8-14-6-4-5-7-16(14)10-15)22-17(25)11-29-19-18(20(26)28-3)13(2)23-21(27)24-19/h4-10,12H,11H2,1-3H3,(H,22,25)(H,23,24,27)/t12-/m1/s1.
What are the key properties of methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate?
methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate has a molecular weight of 411.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methyl-4-[2-[[(1R)-1-naphthalen-2-ylethyl]amino]-2-oxoethyl]sulfanyl-2-oxo-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 38839025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).