N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide

C18H24N6O2 — CID 155525326

IUPACN-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILES[H]/N=C/C(=C\C)c1ncc(C(=O)NC(Cn2ccnc2)C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C18H24N6O2/c1-5-12(8-19)15-21-9-13(17(26)23-15)16(25)22-14(18(2,3)4)10-24-7-6-20-11-24/h5-9,11,14,19H,10H2,1-4H3,(H,22,25)(H,21,23,26)/b12-5+,19-8+
InChIKeySYSNWVRIFFGJMH-DBPFEVDHSA-N
MW356.43 g/mol
LogP1.86
Rot. Bonds6

About N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide

N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 155525326) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID155525326
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC NameN-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILES[H]/N=C/C(=C\C)c1ncc(C(=O)NC(Cn2ccnc2)C(C)(C)C)c(=O)[nH]1
InChIInChI=1S/C18H24N6O2/c1-5-12(8-19)15-21-9-13(17(26)23-15)16(25)22-14(18(2,3)4)10-24-7-6-20-11-24/h5-9,11,14,19H,10H2,1-4H3,(H,22,25)(H,21,23,26)/b12-5+,19-8+
InChIKeySYSNWVRIFFGJMH-DBPFEVDHSA-N
XLogP1.86
TPSA116.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 155525326) is N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is [H]/N=C/C(=C\C)c1ncc(C(=O)NC(Cn2ccnc2)C(C)(C)C)c(=O)[nH]1.
What is the InChIKey of N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is SYSNWVRIFFGJMH-DBPFEVDHSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-5-12(8-19)15-21-9-13(17(26)23-15)16(25)22-14(18(2,3)4)10-24-7-6-20-11-24/h5-9,11,14,19H,10H2,1-4H3,(H,22,25)(H,21,23,26)/b12-5+,19-8+.
What are the key properties of N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)-2-[(E)-1-iminobut-2-en-2-yl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 155525326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).