(4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one

C11H17N3O — CID 67726081

IUPAC(4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one
SMILESCCC(=O)[C@@H](Nc1ccncn1)C(C)C
InChIInChI=1S/C11H17N3O/c1-4-9(15)11(8(2)3)14-10-5-6-12-7-13-10/h5-8,11H,4H2,1-3H3,(H,12,13,14)/t11-/m0/s1
InChIKeyDATJYPBCIQNATG-NSHDSACASA-N
MW207.28 g/mol
LogP1.89
Rot. Bonds5

About (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one

(4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one (PubChem CID 67726081) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one.

Molecular Properties

Compound Name(4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one
PubChem CID67726081
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name(4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one
SMILESCCC(=O)[C@@H](Nc1ccncn1)C(C)C
InChIInChI=1S/C11H17N3O/c1-4-9(15)11(8(2)3)14-10-5-6-12-7-13-10/h5-8,11H,4H2,1-3H3,(H,12,13,14)/t11-/m0/s1
InChIKeyDATJYPBCIQNATG-NSHDSACASA-N
XLogP1.89
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one?
The IUPAC name of (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one (CID 67726081) is (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one.
What is the SMILES notation for (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one?
The canonical SMILES for (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one is CCC(=O)[C@@H](Nc1ccncn1)C(C)C.
What is the InChIKey of (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one?
The InChIKey is DATJYPBCIQNATG-NSHDSACASA-N. The full InChI is InChI=1S/C11H17N3O/c1-4-9(15)11(8(2)3)14-10-5-6-12-7-13-10/h5-8,11H,4H2,1-3H3,(H,12,13,14)/t11-/m0/s1.
What are the key properties of (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one?
(4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one has a molecular weight of 207.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-methyl-4-(pyrimidin-4-ylamino)hexan-3-one is sourced from PubChem (CID 67726081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).