(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one

C12H17ClFN3O — CID 134316789

IUPAC(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one
SMILESCC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H17ClFN3O/c1-7(18)5-9(12(2,3)4)16-10-8(14)6-15-11(13)17-10/h6,9H,5H2,1-4H3,(H,15,16,17)/t9-/m1/s1
InChIKeyINPICDMTZDKAHP-SECBINFHSA-N
MW273.74 g/mol
LogP3.07
Rot. Bonds4

About (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one

(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one (PubChem CID 134316789) has the molecular formula C12H17ClFN3O and a molecular weight of 273.74 g/mol. Its IUPAC name is (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one
PubChem CID134316789
Molecular FormulaC12H17ClFN3O
Molecular Weight273.74 g/mol
Exact Mass273.10
IUPAC Name(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one
SMILESCC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C
InChIInChI=1S/C12H17ClFN3O/c1-7(18)5-9(12(2,3)4)16-10-8(14)6-15-11(13)17-10/h6,9H,5H2,1-4H3,(H,15,16,17)/t9-/m1/s1
InChIKeyINPICDMTZDKAHP-SECBINFHSA-N
XLogP3.07
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one?
The IUPAC name of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one (CID 134316789) is (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one.
What is the SMILES notation for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one?
The canonical SMILES for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one is CC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)(C)C.
What is the InChIKey of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one?
The InChIKey is INPICDMTZDKAHP-SECBINFHSA-N. The full InChI is InChI=1S/C12H17ClFN3O/c1-7(18)5-9(12(2,3)4)16-10-8(14)6-15-11(13)17-10/h6,9H,5H2,1-4H3,(H,15,16,17)/t9-/m1/s1.
What are the key properties of (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one?
(4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one has a molecular weight of 273.74 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5,5-dimethylhexan-2-one is sourced from PubChem (CID 134316789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).