ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26ClN3O6 — CID 99795062

IUPACethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(NC(=O)OC(C)(C)C)cc2Cl)NC(=O)N[C@@H]1C
InChIInChI=1S/C20H26ClN3O6/c1-6-28-17(25)16-11(2)22-18(26)24-14(16)10-29-15-8-7-12(9-13(15)21)23-19(27)30-20(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,23,27)(H2,22,24,26)/t11-/m1/s1
InChIKeyNYDBNSMOZOAVOM-LLVKDONJSA-N
MW439.90 g/mol
LogP3.58
Rot. Bonds6

About ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 99795062) has the molecular formula C20H26ClN3O6 and a molecular weight of 439.90 g/mol. Its IUPAC name is ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID99795062
Molecular FormulaC20H26ClN3O6
Molecular Weight439.90 g/mol
Exact Mass439.15
IUPAC Nameethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2ccc(NC(=O)OC(C)(C)C)cc2Cl)NC(=O)N[C@@H]1C
InChIInChI=1S/C20H26ClN3O6/c1-6-28-17(25)16-11(2)22-18(26)24-14(16)10-29-15-8-7-12(9-13(15)21)23-19(27)30-20(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,23,27)(H2,22,24,26)/t11-/m1/s1
InChIKeyNYDBNSMOZOAVOM-LLVKDONJSA-N
XLogP3.58
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 99795062) is ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2ccc(NC(=O)OC(C)(C)C)cc2Cl)NC(=O)N[C@@H]1C.
What is the InChIKey of ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NYDBNSMOZOAVOM-LLVKDONJSA-N. The full InChI is InChI=1S/C20H26ClN3O6/c1-6-28-17(25)16-11(2)22-18(26)24-14(16)10-29-15-8-7-12(9-13(15)21)23-19(27)30-20(3,4)5/h7-9,11H,6,10H2,1-5H3,(H,23,27)(H2,22,24,26)/t11-/m1/s1.
What are the key properties of ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 99795062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).