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

C24H27N5O — CID 162644993

IUPAC(3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCc1ccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)cc1
InChIInChI=1S/C24H27N5O/c1-15(2)29-17(4)23(30)28(5)21-11-10-19(14-22(21)29)26-24-25-13-12-20(27-24)18-8-6-16(3)7-9-18/h6-15,17H,1-5H3,(H,25,26,27)/t17-/m1/s1
InChIKeyWDFNKAYYZNUUHS-QGZVFWFLSA-N
MW401.51 g/mol
LogP4.78
Rot. Bonds4

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

(3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (PubChem CID 162644993) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
PubChem CID162644993
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one
SMILESCc1ccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)cc1
InChIInChI=1S/C24H27N5O/c1-15(2)29-17(4)23(30)28(5)21-11-10-19(14-22(21)29)26-24-25-13-12-20(27-24)18-8-6-16(3)7-9-18/h6-15,17H,1-5H3,(H,25,26,27)/t17-/m1/s1
InChIKeyWDFNKAYYZNUUHS-QGZVFWFLSA-N
XLogP4.78
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.78
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-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The IUPAC name of (3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one (CID 162644993) is (3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one.
What is the SMILES notation for (3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The canonical SMILES for (3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is Cc1ccc(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)cc1.
What is the InChIKey of (3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
The InChIKey is WDFNKAYYZNUUHS-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H27N5O/c1-15(2)29-17(4)23(30)28(5)21-11-10-19(14-22(21)29)26-24-25-13-12-20(27-24)18-8-6-16(3)7-9-18/h6-15,17H,1-5H3,(H,25,26,27)/t17-/m1/s1.
What are the key properties of (3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one?
(3R)-1,3-dimethyl-6-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one has a molecular weight of 401.51 g/mol, XLogP of 4.78, 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-(4-methylphenyl)pyrimidin-2-yl]amino]-4-propan-2-yl-3H-quinoxalin-2-one is sourced from PubChem (CID 162644993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).