2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

C27H30ClN5O — CID 166597079

IUPAC2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCC(C)c1nc(Nc2ccc(Cl)cc2)cc(N2CC(=O)N3CC(C)(C)c4ccccc4C3C2)n1
InChIInChI=1S/C27H30ClN5O/c1-17(2)26-30-23(29-19-11-9-18(28)10-12-19)13-24(31-26)32-14-22-20-7-5-6-8-21(20)27(3,4)16-33(22)25(34)15-32/h5-13,17,22H,14-16H2,1-4H3,(H,29,30,31)
InChIKeyPIRCTNGJGBTAGV-UHFFFAOYSA-N
MW476.02 g/mol
LogP5.68
Rot. Bonds4

About 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one

2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (PubChem CID 166597079) has the molecular formula C27H30ClN5O and a molecular weight of 476.02 g/mol. Its IUPAC name is 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.

Molecular Properties

Compound Name2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
PubChem CID166597079
Molecular FormulaC27H30ClN5O
Molecular Weight476.02 g/mol
Exact Mass475.21
IUPAC Name2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one
SMILESCC(C)c1nc(Nc2ccc(Cl)cc2)cc(N2CC(=O)N3CC(C)(C)c4ccccc4C3C2)n1
InChIInChI=1S/C27H30ClN5O/c1-17(2)26-30-23(29-19-11-9-18(28)10-12-19)13-24(31-26)32-14-22-20-7-5-6-8-21(20)27(3,4)16-33(22)25(34)15-32/h5-13,17,22H,14-16H2,1-4H3,(H,29,30,31)
InChIKeyPIRCTNGJGBTAGV-UHFFFAOYSA-N
XLogP5.68
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.02
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The IUPAC name of 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one (CID 166597079) is 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one.
What is the SMILES notation for 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The canonical SMILES for 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is CC(C)c1nc(Nc2ccc(Cl)cc2)cc(N2CC(=O)N3CC(C)(C)c4ccccc4C3C2)n1.
What is the InChIKey of 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
The InChIKey is PIRCTNGJGBTAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O/c1-17(2)26-30-23(29-19-11-9-18(28)10-12-19)13-24(31-26)32-14-22-20-7-5-6-8-21(20)27(3,4)16-33(22)25(34)15-32/h5-13,17,22H,14-16H2,1-4H3,(H,29,30,31).
What are the key properties of 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one?
2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one has a molecular weight of 476.02 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-chloroanilino)-2-propan-2-ylpyrimidin-4-yl]-7,7-dimethyl-1,3,6,11b-tetrahydropyrazino[2,1-a]isoquinolin-4-one is sourced from PubChem (CID 166597079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).