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

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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).