tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

C24H35N3O5 — CID 168919160

IUPACtert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESC=CCC[C@]1(CC)CC(=O)N(Cc2ccc(OC)cc2OC)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H35N3O5/c1-8-10-13-24(9-2)15-20(28)27(21(26-24)25-22(29)32-23(3,4)5)16-17-11-12-18(30-6)14-19(17)31-7/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3,(H,25,26,29)/t24-/m1/s1
InChIKeyIHFKQIAAUDAGBU-XMMPIXPASA-N
MW445.56 g/mol
LogP4.43
Rot. Bonds8

About tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate

tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (PubChem CID 168919160) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
PubChem CID168919160
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Nametert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate
SMILESC=CCC[C@]1(CC)CC(=O)N(Cc2ccc(OC)cc2OC)C(NC(=O)OC(C)(C)C)=N1
InChIInChI=1S/C24H35N3O5/c1-8-10-13-24(9-2)15-20(28)27(21(26-24)25-22(29)32-23(3,4)5)16-17-11-12-18(30-6)14-19(17)31-7/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3,(H,25,26,29)/t24-/m1/s1
InChIKeyIHFKQIAAUDAGBU-XMMPIXPASA-N
XLogP4.43
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[(2,4-dimethoxyphenyl)methyl]-7-oxo-3,4-dihydro-2H-azepin-6-yl]carbamate
CID 102179433
[1-[(2,4-dimethoxyphenyl)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-3,4-dihydro-2H-azepin-3-yl] acetate
CID 102179442
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
tert-butyl N-[1-[(2,4-dimethoxyphenyl)methylamino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 130363598
1-[(2,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)-4-methylpyrrolidin-2-one
CID 131734574
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
tert-butyl (4R)-2-[(2,4-dimethoxyphenyl)methyl]-3-oxo-2,5-diazaspiro[3.4]octane-5-carboxylate
CID 97305379
1-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 11254461
ethyl (4S)-5-[(3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 91490455
tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 75449925
1-[(2,4-dimethoxyphenyl)methyl]-4-methylazetidin-2-one
CID 154478411
tert-butyl N-[2-(3-ethyl-2-oxopentyl)-5-methoxyphenyl]carbamate
CID 69097038

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate (CID 168919160) is tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is C=CCC[C@]1(CC)CC(=O)N(Cc2ccc(OC)cc2OC)C(NC(=O)OC(C)(C)C)=N1.
What is the InChIKey of tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
The InChIKey is IHFKQIAAUDAGBU-XMMPIXPASA-N. The full InChI is InChI=1S/C24H35N3O5/c1-8-10-13-24(9-2)15-20(28)27(21(26-24)25-22(29)32-23(3,4)5)16-17-11-12-18(30-6)14-19(17)31-7/h8,11-12,14H,1,9-10,13,15-16H2,2-7H3,(H,25,26,29)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate?
tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate has a molecular weight of 445.56 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-but-3-enyl-1-[(2,4-dimethoxyphenyl)methyl]-4-ethyl-6-oxo-5H-pyrimidin-2-yl]carbamate is sourced from PubChem (CID 168919160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).