1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one

C12H18N4O3 — CID 103073017

IUPAC1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
SMILESC=C(CNC(C)(C)C)Cn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C12H18N4O3/c1-9(5-14-12(2,3)4)7-15-8-10(16(18)19)6-13-11(15)17/h6,8,14H,1,5,7H2,2-4H3
InChIKeyRMIBCTZNTJCOJX-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.10
Rot. Bonds5

About 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one

1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one (PubChem CID 103073017) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
PubChem CID103073017
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one
SMILESC=C(CNC(C)(C)C)Cn1cc([N+](=O)[O-])cnc1=O
InChIInChI=1S/C12H18N4O3/c1-9(5-14-12(2,3)4)7-15-8-10(16(18)19)6-13-11(15)17/h6,8,14H,1,5,7H2,2-4H3
InChIKeyRMIBCTZNTJCOJX-UHFFFAOYSA-N
XLogP1.10
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(methylamino)ethyl]-5-nitropyrimidin-2-one
CID 83831471
1-(3-methyl-2-oxopentyl)-5-nitropyrimidin-2-one
CID 104697236
1-(2-cyclopentyl-2-oxoethyl)-5-nitropyrimidin-2-one
CID 113448972
N-tert-butyl-2-[(3-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
CID 103072102
1-[2-(3-methylbutan-2-ylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697353
1-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-5-nitropyrimidin-2-one
CID 104697409
1-[2-(furan-2-yl)-2-oxoethyl]-5-nitropyrimidin-2-one
CID 113442591
N-methyl-2-[(4-nitropyrazol-1-yl)methyl]prop-2-en-1-amine
CID 103071513
5-nitro-1-[3-(propan-2-ylamino)propyl]pyrimidin-2-one
CID 113442584
1-[2-(2-methoxyethylamino)ethyl]-5-nitropyrimidin-2-one
CID 104697360
N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067153
N-tert-butyl-2-[(2-ethylimidazol-1-yl)methyl]prop-2-en-1-amine
CID 103072227

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one?
The IUPAC name of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one (CID 103073017) is 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one.
What is the SMILES notation for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one?
The canonical SMILES for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one is C=C(CNC(C)(C)C)Cn1cc([N+](=O)[O-])cnc1=O.
What is the InChIKey of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one?
The InChIKey is RMIBCTZNTJCOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9(5-14-12(2,3)4)7-15-8-10(16(18)19)6-13-11(15)17/h6,8,14H,1,5,7H2,2-4H3.
What are the key properties of 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one?
1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one has a molecular weight of 266.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(tert-butylamino)methyl]prop-2-enyl]-5-nitropyrimidin-2-one is sourced from PubChem (CID 103073017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).