(4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one

C12H19N3O — CID 59470861

IUPAC(4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one
SMILESCC(C)C(=O)[C@@H](Nc1ccncn1)C(C)C
InChIInChI=1S/C12H19N3O/c1-8(2)11(12(16)9(3)4)15-10-5-6-13-7-14-10/h5-9,11H,1-4H3,(H,13,14,15)/t11-/m0/s1
InChIKeyRPPZUWHZTFMUNG-NSHDSACASA-N
MW221.30 g/mol
LogP2.14
Rot. Bonds5

About (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one

(4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one (PubChem CID 59470861) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one.

Molecular Properties

Compound Name(4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one
PubChem CID59470861
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one
SMILESCC(C)C(=O)[C@@H](Nc1ccncn1)C(C)C
InChIInChI=1S/C12H19N3O/c1-8(2)11(12(16)9(3)4)15-10-5-6-13-7-14-10/h5-9,11H,1-4H3,(H,13,14,15)/t11-/m0/s1
InChIKeyRPPZUWHZTFMUNG-NSHDSACASA-N
XLogP2.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one?
The IUPAC name of (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one (CID 59470861) is (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one.
What is the SMILES notation for (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one?
The canonical SMILES for (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one is CC(C)C(=O)[C@@H](Nc1ccncn1)C(C)C.
What is the InChIKey of (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one?
The InChIKey is RPPZUWHZTFMUNG-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O/c1-8(2)11(12(16)9(3)4)15-10-5-6-13-7-14-10/h5-9,11H,1-4H3,(H,13,14,15)/t11-/m0/s1.
What are the key properties of (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one?
(4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one has a molecular weight of 221.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,5-dimethyl-4-(pyrimidin-4-ylamino)hexan-3-one is sourced from PubChem (CID 59470861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).