tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate

C12H18N4O4 — CID 42934987

IUPACtert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate
SMILESCn1cc(/C=N/NC(=O)OC(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C12H18N4O4/c1-12(2,3)20-10(18)14-13-6-8-7-15(4)11(19)16(5)9(8)17/h6-7H,1-5H3,(H,14,18)/b13-6+
InChIKeyDLDFHDISLDHXDO-AWNIVKPZSA-N
MW282.30 g/mol
LogP-0.06
Rot. Bonds2

About tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate

tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate (PubChem CID 42934987) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate
PubChem CID42934987
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Nametert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate
SMILESCn1cc(/C=N/NC(=O)OC(C)(C)C)c(=O)n(C)c1=O
InChIInChI=1S/C12H18N4O4/c1-12(2,3)20-10(18)14-13-6-8-7-15(4)11(19)16(5)9(8)17/h6-7H,1-5H3,(H,14,18)/b13-6+
InChIKeyDLDFHDISLDHXDO-AWNIVKPZSA-N
XLogP-0.06
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate (CID 42934987) is tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate is Cn1cc(/C=N/NC(=O)OC(C)(C)C)c(=O)n(C)c1=O.
What is the InChIKey of tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate?
The InChIKey is DLDFHDISLDHXDO-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-12(2,3)20-10(18)14-13-6-8-7-15(4)11(19)16(5)9(8)17/h6-7H,1-5H3,(H,14,18)/b13-6+.
What are the key properties of tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate?
tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate has a molecular weight of 282.30 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methylideneamino]carbamate is sourced from PubChem (CID 42934987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).