2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one

C15H24N4O2 — CID 70766587

IUPAC2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESCN1CCCN(C(=O)c2cnc(C(C)(C)C)[nH]c2=O)CC1
InChIInChI=1S/C15H24N4O2/c1-15(2,3)14-16-10-11(12(20)17-14)13(21)19-7-5-6-18(4)8-9-19/h10H,5-9H2,1-4H3,(H,16,17,20)
InChIKeyREILMUULHVGNSY-UHFFFAOYSA-N
MW292.38 g/mol
LogP0.85
Rot. Bonds1

About 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one

2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one (PubChem CID 70766587) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
PubChem CID70766587
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Name2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one
SMILESCN1CCCN(C(=O)c2cnc(C(C)(C)C)[nH]c2=O)CC1
InChIInChI=1S/C15H24N4O2/c1-15(2,3)14-16-10-11(12(20)17-14)13(21)19-7-5-6-18(4)8-9-19/h10H,5-9H2,1-4H3,(H,16,17,20)
InChIKeyREILMUULHVGNSY-UHFFFAOYSA-N
XLogP0.85
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one (CID 70766587) is 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one is CN1CCCN(C(=O)c2cnc(C(C)(C)C)[nH]c2=O)CC1.
What is the InChIKey of 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is REILMUULHVGNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-15(2,3)14-16-10-11(12(20)17-14)13(21)19-7-5-6-18(4)8-9-19/h10H,5-9H2,1-4H3,(H,16,17,20).
What are the key properties of 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one?
2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 292.38 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(4-methyl-1,4-diazepane-1-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 70766587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).