1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

C20H26N4O4 — CID 155503851

IUPAC1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O4/c1-14-11-23(20(27)21-19(14)26)13-17(25)24-9-10-28-16(12-22(2)3)18(24)15-7-5-4-6-8-15/h4-8,11,16,18H,9-10,12-13H2,1-3H3,(H,21,26,27)/t16-,18-/m0/s1
InChIKeyQTLYNFWDSMSQCO-WMZOPIPTSA-N
MW386.45 g/mol
LogP0.38
Rot. Bonds5

About 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione

1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (PubChem CID 155503851) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
PubChem CID155503851
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione
SMILESCc1cn(CC(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O4/c1-14-11-23(20(27)21-19(14)26)13-17(25)24-9-10-28-16(12-22(2)3)18(24)15-7-5-4-6-8-15/h4-8,11,16,18H,9-10,12-13H2,1-3H3,(H,21,26,27)/t16-,18-/m0/s1
InChIKeyQTLYNFWDSMSQCO-WMZOPIPTSA-N
XLogP0.38
TPSA87.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione (CID 155503851) is 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is Cc1cn(CC(=O)N2CCO[C@@H](CN(C)C)[C@@H]2c2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QTLYNFWDSMSQCO-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-14-11-23(20(27)21-19(14)26)13-17(25)24-9-10-28-16(12-22(2)3)18(24)15-7-5-4-6-8-15/h4-8,11,16,18H,9-10,12-13H2,1-3H3,(H,21,26,27)/t16-,18-/m0/s1.
What are the key properties of 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione?
1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 386.45 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3S)-2-[(dimethylamino)methyl]-3-phenylmorpholin-4-yl]-2-oxoethyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 155503851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).