5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine

C22H36N4O — CID 159424485

IUPAC5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine
SMILESC=C1C=CN(C(C)C)C(C(C)C)=N1.Cc1cn(C(C)C)c(C(C)C)nc1=O
InChIInChI=1S/C11H18N2O.C11H18N2/c1-7(2)10-12-11(14)9(5)6-13(10)8(3)4;1-8(2)11-12-10(5)6-7-13(11)9(3)4/h6-8H,1-5H3;6-9H,5H2,1-4H3
InChIKeyLQEHRTJZCFCVGE-UHFFFAOYSA-N
MW372.56 g/mol
LogP5.05
Rot. Bonds4

About 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine

5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine (PubChem CID 159424485) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine.

Molecular Properties

Compound Name5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine
PubChem CID159424485
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine
SMILESC=C1C=CN(C(C)C)C(C(C)C)=N1.Cc1cn(C(C)C)c(C(C)C)nc1=O
InChIInChI=1S/C11H18N2O.C11H18N2/c1-7(2)10-12-11(14)9(5)6-13(10)8(3)4;1-8(2)11-12-10(5)6-7-13(11)9(3)4/h6-8H,1-5H3;6-9H,5H2,1-4H3
InChIKeyLQEHRTJZCFCVGE-UHFFFAOYSA-N
XLogP5.05
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine?
The IUPAC name of 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine (CID 159424485) is 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine.
What is the SMILES notation for 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine?
The canonical SMILES for 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine is C=C1C=CN(C(C)C)C(C(C)C)=N1.Cc1cn(C(C)C)c(C(C)C)nc1=O.
What is the InChIKey of 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine?
The InChIKey is LQEHRTJZCFCVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O.C11H18N2/c1-7(2)10-12-11(14)9(5)6-13(10)8(3)4;1-8(2)11-12-10(5)6-7-13(11)9(3)4/h6-8H,1-5H3;6-9H,5H2,1-4H3.
What are the key properties of 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine?
5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine has a molecular weight of 372.56 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,2-di(propan-2-yl)pyrimidin-4-one;4-methylidene-1,2-di(propan-2-yl)pyrimidine is sourced from PubChem (CID 159424485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).