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

C24H28N6O — CID 162662089

IUPAC(3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCNc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIInChI=1S/C24H28N6O/c1-15(2)30-16(3)23(31)29(5)21-10-9-19(14-22(21)30)27-24-26-12-11-20(28-24)17-7-6-8-18(13-17)25-4/h6-16,25H,1-5H3,(H,26,27,28)/t16-/m1/s1
InChIKeyVDKLUQBZRIEHKE-MRXNPFEDSA-N
MW416.53 g/mol
LogP4.51
Rot. Bonds5

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

(3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 162662089) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID162662089
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name(3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCNc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1
InChIInChI=1S/C24H28N6O/c1-15(2)30-16(3)23(31)29(5)21-10-9-19(14-22(21)30)27-24-26-12-11-20(28-24)17-7-6-8-18(13-17)25-4/h6-16,25H,1-5H3,(H,26,27,28)/t16-/m1/s1
InChIKeyVDKLUQBZRIEHKE-MRXNPFEDSA-N
XLogP4.51
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (CID 162662089) is (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is CNc1cccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)c1.
What is the InChIKey of (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is VDKLUQBZRIEHKE-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28N6O/c1-15(2)30-16(3)23(31)29(5)21-10-9-19(14-22(21)30)27-24-26-12-11-20(28-24)17-7-6-8-18(13-17)25-4/h6-16,25H,1-5H3,(H,26,27,28)/t16-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 416.53 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1,3-dimethyl-6-[[4-[3-(methylamino)phenyl]pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 162662089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).