2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane

C21H39N3O — CID 143044697

IUPAC2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane
SMILESCC.CC.CCCC.Cc1ccc(N)cc1C1=NC(C)C(C)C(=O)N1
InChIInChI=1S/C13H17N3O.C4H10.2C2H6/c1-7-4-5-10(14)6-11(7)12-15-9(3)8(2)13(17)16-12;1-3-4-2;2*1-2/h4-6,8-9H,14H2,1-3H3,(H,15,16,17);3-4H2,1-2H3;2*1-2H3
InChIKeyXCIFZQLIVLRACO-UHFFFAOYSA-N
MW349.56 g/mol
LogP5.34
Rot. Bonds2

About 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane

2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane (PubChem CID 143044697) has the molecular formula C21H39N3O and a molecular weight of 349.56 g/mol. Its IUPAC name is 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane.

Molecular Properties

Compound Name2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane
PubChem CID143044697
Molecular FormulaC21H39N3O
Molecular Weight349.56 g/mol
Exact Mass349.31
IUPAC Name2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane
SMILESCC.CC.CCCC.Cc1ccc(N)cc1C1=NC(C)C(C)C(=O)N1
InChIInChI=1S/C13H17N3O.C4H10.2C2H6/c1-7-4-5-10(14)6-11(7)12-15-9(3)8(2)13(17)16-12;1-3-4-2;2*1-2/h4-6,8-9H,14H2,1-3H3,(H,15,16,17);3-4H2,1-2H3;2*1-2H3
InChIKeyXCIFZQLIVLRACO-UHFFFAOYSA-N
XLogP5.34
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.56
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane?
The IUPAC name of 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane (CID 143044697) is 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane.
What is the SMILES notation for 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane?
The canonical SMILES for 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane is CC.CC.CCCC.Cc1ccc(N)cc1C1=NC(C)C(C)C(=O)N1.
What is the InChIKey of 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane?
The InChIKey is XCIFZQLIVLRACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O.C4H10.2C2H6/c1-7-4-5-10(14)6-11(7)12-15-9(3)8(2)13(17)16-12;1-3-4-2;2*1-2/h4-6,8-9H,14H2,1-3H3,(H,15,16,17);3-4H2,1-2H3;2*1-2H3.
What are the key properties of 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane?
2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane has a molecular weight of 349.56 g/mol, XLogP of 5.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2-methylphenyl)-4,5-dimethyl-4,5-dihydro-1H-pyrimidin-6-one;butane;ethane is sourced from PubChem (CID 143044697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).