4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

C13H23N3O2 — CID 136954497

IUPAC4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCOC(C)(C)CNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-6-18-13(4,5)8-14-10-7-11(17)16-12(15-10)9(2)3/h7,9H,6,8H2,1-5H3,(H2,14,15,16,17)
InChIKeyJCQUPPOGRGWQEZ-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.12
Rot. Bonds6

About 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136954497) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136954497
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCCOC(C)(C)CNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H23N3O2/c1-6-18-13(4,5)8-14-10-7-11(17)16-12(15-10)9(2)3/h7,9H,6,8H2,1-5H3,(H2,14,15,16,17)
InChIKeyJCQUPPOGRGWQEZ-UHFFFAOYSA-N
XLogP2.12
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136954497) is 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is CCOC(C)(C)CNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is JCQUPPOGRGWQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-6-18-13(4,5)8-14-10-7-11(17)16-12(15-10)9(2)3/h7,9H,6,8H2,1-5H3,(H2,14,15,16,17).
What are the key properties of 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 253.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-2-methylpropyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136954497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).