methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate

C23H33N3O5 — CID 69018722

IUPACmethyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccccc2)C(CC(C)CNC(=O)OC(C)(C)C)=NC1C
InChIInChI=1S/C23H33N3O5/c1-15(13-24-22(29)31-23(3,4)5)12-18-25-16(2)19(21(28)30-6)20(27)26(18)14-17-10-8-7-9-11-17/h7-11,15-16,19H,12-14H2,1-6H3,(H,24,29)
InChIKeyQVXSOPOSCJCTQI-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.16
Rot. Bonds7

About methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate

methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate (PubChem CID 69018722) has the molecular formula C23H33N3O5 and a molecular weight of 431.53 g/mol. Its IUPAC name is methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
PubChem CID69018722
Molecular FormulaC23H33N3O5
Molecular Weight431.53 g/mol
Exact Mass431.24
IUPAC Namemethyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccccc2)C(CC(C)CNC(=O)OC(C)(C)C)=NC1C
InChIInChI=1S/C23H33N3O5/c1-15(13-24-22(29)31-23(3,4)5)12-18-25-16(2)19(21(28)30-6)20(27)26(18)14-17-10-8-7-9-11-17/h7-11,15-16,19H,12-14H2,1-6H3,(H,24,29)
InChIKeyQVXSOPOSCJCTQI-UHFFFAOYSA-N
XLogP3.16
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (2R)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10565656
tert-butyl N-[[(3aS,4S,7R,7aS)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 6962812
tert-butyl N-[[(3aR,4S,7R,7aR)-2-benzyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 124720173
methyl 2-benzylsulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166060836
tert-butyl N-[[(3aR,6aS)-2-benzyl-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-yl]methyl]carbamate
CID 138455618
(2S,3R)-3-benzyl-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 57312616
tert-butyl N-[2-(4-benzylpiperazin-2-yl)propyl]carbamate
CID 82667865
tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
CID 107862352
tert-butyl N-[2-(5-hydroxypentan-2-ylamino)-3-phenylpropyl]carbamate
CID 136561418
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate (CID 69018722) is methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate is COC(=O)C1C(=O)N(Cc2ccccc2)C(CC(C)CNC(=O)OC(C)(C)C)=NC1C.
What is the InChIKey of methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?
The InChIKey is QVXSOPOSCJCTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5/c1-15(13-24-22(29)31-23(3,4)5)12-18-25-16(2)19(21(28)30-6)20(27)26(18)14-17-10-8-7-9-11-17/h7-11,15-16,19H,12-14H2,1-6H3,(H,24,29).
What are the key properties of methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate?
methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-methyl-2-[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-oxo-4,5-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 69018722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).