ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione

C29H44N4O4 — CID 161338968

IUPACethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione
SMILESC.CC.CC.CC(C)n1c(=O)c2ccccc2n(C)c1=O.Cc1c(=O)n(C(C)C)c(=O)n2ccccc12
InChIInChI=1S/2C12H14N2O2.2C2H6.CH4/c1-8(2)14-11(15)9-6-4-5-7-10(9)13(3)12(14)16;1-8(2)14-11(15)9(3)10-6-4-5-7-13(10)12(14)16;2*1-2;/h2*4-8H,1-3H3;2*1-2H3;1H4
InChIKeyVMKMCGSLWPJOJO-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.32
Rot. Bonds2

About ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione

ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione (PubChem CID 161338968) has the molecular formula C29H44N4O4 and a molecular weight of 512.70 g/mol. Its IUPAC name is ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione.

Molecular Properties

Compound Nameethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione
PubChem CID161338968
Molecular FormulaC29H44N4O4
Molecular Weight512.70 g/mol
Exact Mass512.34
IUPAC Nameethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione
SMILESC.CC.CC.CC(C)n1c(=O)c2ccccc2n(C)c1=O.Cc1c(=O)n(C(C)C)c(=O)n2ccccc12
InChIInChI=1S/2C12H14N2O2.2C2H6.CH4/c1-8(2)14-11(15)9-6-4-5-7-10(9)13(3)12(14)16;1-8(2)14-11(15)9(3)10-6-4-5-7-13(10)12(14)16;2*1-2;/h2*4-8H,1-3H3;2*1-2H3;1H4
InChIKeyVMKMCGSLWPJOJO-UHFFFAOYSA-N
XLogP5.32
TPSA87.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione?
The IUPAC name of ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione (CID 161338968) is ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione.
What is the SMILES notation for ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione?
The canonical SMILES for ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione is C.CC.CC.CC(C)n1c(=O)c2ccccc2n(C)c1=O.Cc1c(=O)n(C(C)C)c(=O)n2ccccc12.
What is the InChIKey of ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione?
The InChIKey is VMKMCGSLWPJOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2O2.2C2H6.CH4/c1-8(2)14-11(15)9-6-4-5-7-10(9)13(3)12(14)16;1-8(2)14-11(15)9(3)10-6-4-5-7-13(10)12(14)16;2*1-2;/h2*4-8H,1-3H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione?
ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione has a molecular weight of 512.70 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;4-methyl-2-propan-2-ylpyrido[1,2-c]pyrimidine-1,3-dione;1-methyl-3-propan-2-ylquinazoline-2,4-dione is sourced from PubChem (CID 161338968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).