tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

C20H25N5O5 — CID 4872229

IUPACtert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1[nH]c(=O)[nH]c(=O)c1C=NNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H25N5O5/c1-12-14(16(26)24-18(28)22-12)11-21-25-17(27)15(10-13-8-6-5-7-9-13)23-19(29)30-20(2,3)4/h5-9,11,15H,10H2,1-4H3,(H,23,29)(H,25,27)(H2,22,24,26,28)
InChIKeyZZOSDCIVJOVHIK-UHFFFAOYSA-N
MW415.45 g/mol
LogP0.96
Rot. Bonds6

About tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 4872229) has the molecular formula C20H25N5O5 and a molecular weight of 415.45 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID4872229
Molecular FormulaC20H25N5O5
Molecular Weight415.45 g/mol
Exact Mass415.19
IUPAC Nametert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1[nH]c(=O)[nH]c(=O)c1C=NNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H25N5O5/c1-12-14(16(26)24-18(28)22-12)11-21-25-17(27)15(10-13-8-6-5-7-9-13)23-19(29)30-20(2,3)4/h5-9,11,15H,10H2,1-4H3,(H,23,29)(H,25,27)(H2,22,24,26,28)
InChIKeyZZOSDCIVJOVHIK-UHFFFAOYSA-N
XLogP0.96
TPSA145.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 4872229) is tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1[nH]c(=O)[nH]c(=O)c1C=NNC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is ZZOSDCIVJOVHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5/c1-12-14(16(26)24-18(28)22-12)11-21-25-17(27)15(10-13-8-6-5-7-9-13)23-19(29)30-20(2,3)4/h5-9,11,15H,10H2,1-4H3,(H,23,29)(H,25,27)(H2,22,24,26,28).
What are the key properties of tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 415.45 g/mol, XLogP of 0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 4872229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).