(3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one

C13H21N5O — CID 95977456

IUPAC(3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one
SMILESCc1cc(N(C)C)nc(N[C@@H]2CCCCNC2=O)n1
InChIInChI=1S/C13H21N5O/c1-9-8-11(18(2)3)17-13(15-9)16-10-6-4-5-7-14-12(10)19/h8,10H,4-7H2,1-3H3,(H,14,19)(H,15,16,17)/t10-/m1/s1
InChIKeyGAQSKYRVTKCQKN-SNVBAGLBSA-N
MW263.34 g/mol
LogP0.93
Rot. Bonds3

About (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one

(3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one (PubChem CID 95977456) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one.

Molecular Properties

Compound Name(3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one
PubChem CID95977456
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name(3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one
SMILESCc1cc(N(C)C)nc(N[C@@H]2CCCCNC2=O)n1
InChIInChI=1S/C13H21N5O/c1-9-8-11(18(2)3)17-13(15-9)16-10-6-4-5-7-14-12(10)19/h8,10H,4-7H2,1-3H3,(H,14,19)(H,15,16,17)/t10-/m1/s1
InChIKeyGAQSKYRVTKCQKN-SNVBAGLBSA-N
XLogP0.93
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one?
The IUPAC name of (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one (CID 95977456) is (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one.
What is the SMILES notation for (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one?
The canonical SMILES for (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one is Cc1cc(N(C)C)nc(N[C@@H]2CCCCNC2=O)n1.
What is the InChIKey of (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one?
The InChIKey is GAQSKYRVTKCQKN-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H21N5O/c1-9-8-11(18(2)3)17-13(15-9)16-10-6-4-5-7-14-12(10)19/h8,10H,4-7H2,1-3H3,(H,14,19)(H,15,16,17)/t10-/m1/s1.
What are the key properties of (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one?
(3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]azepan-2-one is sourced from PubChem (CID 95977456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).