1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione

C14H19N5O3 — CID 155545245

IUPAC1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCn1ccnc1/C=N/O
InChIInChI=1S/C14H19N5O3/c1-11-9-13(20)17(2)14(21)19(11)7-4-3-6-18-8-5-15-12(18)10-16-22/h5,8-10,22H,3-4,6-7H2,1-2H3/b16-10+
InChIKeySSJOJPYYWZJRIQ-MHWRWJLKSA-N
MW305.34 g/mol
LogP0.34
Rot. Bonds6

About 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione

1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione (PubChem CID 155545245) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione
PubChem CID155545245
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCn1ccnc1/C=N/O
InChIInChI=1S/C14H19N5O3/c1-11-9-13(20)17(2)14(21)19(11)7-4-3-6-18-8-5-15-12(18)10-16-22/h5,8-10,22H,3-4,6-7H2,1-2H3/b16-10+
InChIKeySSJOJPYYWZJRIQ-MHWRWJLKSA-N
XLogP0.34
TPSA94.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-3,6-dimethylpyrimidine-2,4-dione
CID 15503118
(NE)-N-[[1-(3-bromopropyl)imidazol-2-yl]methylidene]hydroxylamine
CID 136951143
1-(8-bromooctyl)-3,6-dimethylpyrimidine-2,4-dione
CID 2063415
(NE)-N-[[1-[5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentyl]imidazol-2-yl]methylidene]hydroxylamine
CID 137007072
(NE)-N-[[1-(2-morpholin-4-ylethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 140737146
(NE)-N-[[1-[3-(3,5-dimethylpyridin-1-ium-1-yl)propyl]imidazol-2-yl]methylidene]hydroxylamine;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carbohydrazide;1-[3-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]propyl]pyridin-1-ium-4-carboxamide;trihydrobromide
CID 172975739
(NZ)-N-[(1-prop-2-ynylimidazol-2-yl)methylidene]hydroxylamine
CID 137395527
(NE)-N-[[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]methylidene]hydroxylamine
CID 140658225
2-[(1-tetradecylimidazol-2-yl)methylideneamino]ethanol
CID 71348795
1-(3-hydroxypropyl)-3-[6-[3-(3-hydroxypropyl)-4-methyl-2,6-dioxopyrimidin-1-yl]hexyl]-6-methylpyrimidine-2,4-dione
CID 15152537
1-(5-hydroxypentyl)imidazole-2-carbaldehyde
CID 62229411
methyl 4-(2-formylimidazol-1-yl)butanoate
CID 62223157

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione (CID 155545245) is 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCn1ccnc1/C=N/O.
What is the InChIKey of 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione?
The InChIKey is SSJOJPYYWZJRIQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-11-9-13(20)17(2)14(21)19(11)7-4-3-6-18-8-5-15-12(18)10-16-22/h5,8-10,22H,3-4,6-7H2,1-2H3/b16-10+.
What are the key properties of 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione?
1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione has a molecular weight of 305.34 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(E)-hydroxyiminomethyl]imidazol-1-yl]butyl]-3,6-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 155545245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).