(3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one

C23H25N5O — CID 155289198

IUPAC(3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4ccccc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C23H25N5O/c1-15(2)28-16(3)22(29)27(4)20-11-10-18(14-21(20)28)25-23-24-13-12-19(26-23)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,24,25,26)/t16-/m1/s1
InChIKeyKWZYVXCTSOTEMY-MRXNPFEDSA-N
MW387.49 g/mol
LogP4.47
Rot. Bonds4

About (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one

(3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 155289198) has the molecular formula C23H25N5O and a molecular weight of 387.49 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID155289198
Molecular FormulaC23H25N5O
Molecular Weight387.49 g/mol
Exact Mass387.21
IUPAC Name(3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4ccccc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C23H25N5O/c1-15(2)28-16(3)22(29)27(4)20-11-10-18(14-21(20)28)25-23-24-13-12-19(26-23)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,24,25,26)/t16-/m1/s1
InChIKeyKWZYVXCTSOTEMY-MRXNPFEDSA-N
XLogP4.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one (CID 155289198) is (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3nccc(-c4ccccc4)n3)ccc2N(C)C(=O)[C@H]1C.
What is the InChIKey of (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is KWZYVXCTSOTEMY-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N5O/c1-15(2)28-16(3)22(29)27(4)20-11-10-18(14-21(20)28)25-23-24-13-12-19(26-23)17-8-6-5-7-9-17/h5-16H,1-4H3,(H,24,25,26)/t16-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 387.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-6-[(4-phenylpyrimidin-2-yl)amino]-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 155289198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).