4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C13H21N3O2 — CID 136690722

IUPAC4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-4-5-7-18-8-6-14-11-9-12(17)16-13(15-11)10(2)3/h4,9-10H,1,5-8H2,2-3H3,(H2,14,15,16,17)
InChIKeyOPPPRGYGGHBTLC-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.90
Rot. Bonds8

About 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136690722) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136690722
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESC=CCCOCCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C13H21N3O2/c1-4-5-7-18-8-6-14-11-9-12(17)16-13(15-11)10(2)3/h4,9-10H,1,5-8H2,2-3H3,(H2,14,15,16,17)
InChIKeyOPPPRGYGGHBTLC-UHFFFAOYSA-N
XLogP1.90
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136690722) is 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one is C=CCCOCCNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is OPPPRGYGGHBTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-5-7-18-8-6-14-11-9-12(17)16-13(15-11)10(2)3/h4,9-10H,1,5-8H2,2-3H3,(H2,14,15,16,17).
What are the key properties of 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-but-3-enoxyethylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136690722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).