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

C23H26N6O — CID 162645128

IUPAC(3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4ccc(N)cc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C23H26N6O/c1-14(2)29-15(3)22(30)28(4)20-10-9-18(13-21(20)29)26-23-25-12-11-19(27-23)16-5-7-17(24)8-6-16/h5-15H,24H2,1-4H3,(H,25,26,27)/t15-/m1/s1
InChIKeyMFDVIBCLRZDRAO-OAHLLOKOSA-N
MW402.50 g/mol
LogP4.05
Rot. Bonds4

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

(3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 162645128) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID162645128
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name(3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCC(C)N1c2cc(Nc3nccc(-c4ccc(N)cc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIInChI=1S/C23H26N6O/c1-14(2)29-15(3)22(30)28(4)20-10-9-18(13-21(20)29)26-23-25-12-11-19(27-23)16-5-7-17(24)8-6-16/h5-15H,24H2,1-4H3,(H,25,26,27)/t15-/m1/s1
InChIKeyMFDVIBCLRZDRAO-OAHLLOKOSA-N
XLogP4.05
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one (CID 162645128) is (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is CC(C)N1c2cc(Nc3nccc(-c4ccc(N)cc4)n3)ccc2N(C)C(=O)[C@H]1C.
What is the InChIKey of (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is MFDVIBCLRZDRAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26N6O/c1-14(2)29-15(3)22(30)28(4)20-10-9-18(13-21(20)29)26-23-25-12-11-19(27-23)16-5-7-17(24)8-6-16/h5-15H,24H2,1-4H3,(H,25,26,27)/t15-/m1/s1.
What are the key properties of (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 402.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[[4-(4-aminophenyl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 162645128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).