methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H27N3O5 — CID 1115219

IUPACmethyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H27N3O5/c1-14-18(20(26)28-2)19(23-21(27)22-14)15-7-9-16(10-8-15)29-13-17(25)24-11-5-3-4-6-12-24/h7-10,19H,3-6,11-13H2,1-2H3,(H2,22,23,27)/t19-/m0/s1
InChIKeyTXDXGKDBVOAOJH-IBGZPJMESA-N
MW401.46 g/mol
LogP2.27
Rot. Bonds5

About methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1115219) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1115219
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N2CCCCCC2)cc1
InChIInChI=1S/C21H27N3O5/c1-14-18(20(26)28-2)19(23-21(27)22-14)15-7-9-16(10-8-15)29-13-17(25)24-11-5-3-4-6-12-24/h7-10,19H,3-6,11-13H2,1-2H3,(H2,22,23,27)/t19-/m0/s1
InChIKeyTXDXGKDBVOAOJH-IBGZPJMESA-N
XLogP2.27
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1115219) is methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OCC(=O)N2CCCCCC2)cc1.
What is the InChIKey of methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is TXDXGKDBVOAOJH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O5/c1-14-18(20(26)28-2)19(23-21(27)22-14)15-7-9-16(10-8-15)29-13-17(25)24-11-5-3-4-6-12-24/h7-10,19H,3-6,11-13H2,1-2H3,(H2,22,23,27)/t19-/m0/s1.
What are the key properties of methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1115219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).