N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide

C13H18F3N5O2 — CID 136663742

IUPACN-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide
SMILESNc1nc(N2CCC(NC(=O)CCC(F)(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H18F3N5O2/c14-13(15,16)4-1-10(22)18-8-2-5-21(6-3-8)9-7-11(23)20-12(17)19-9/h7-8H,1-6H2,(H,18,22)(H3,17,19,20,23)
InChIKeyZYSBHHAGWYYUQQ-UHFFFAOYSA-N
MW333.31 g/mol
LogP0.78
Rot. Bonds4

About N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide

N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide (PubChem CID 136663742) has the molecular formula C13H18F3N5O2 and a molecular weight of 333.31 g/mol. Its IUPAC name is N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide
PubChem CID136663742
Molecular FormulaC13H18F3N5O2
Molecular Weight333.31 g/mol
Exact Mass333.14
IUPAC NameN-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide
SMILESNc1nc(N2CCC(NC(=O)CCC(F)(F)F)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H18F3N5O2/c14-13(15,16)4-1-10(22)18-8-2-5-21(6-3-8)9-7-11(23)20-12(17)19-9/h7-8H,1-6H2,(H,18,22)(H3,17,19,20,23)
InChIKeyZYSBHHAGWYYUQQ-UHFFFAOYSA-N
XLogP0.78
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide (CID 136663742) is N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide is Nc1nc(N2CCC(NC(=O)CCC(F)(F)F)CC2)cc(=O)[nH]1.
What is the InChIKey of N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide?
The InChIKey is ZYSBHHAGWYYUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N5O2/c14-13(15,16)4-1-10(22)18-8-2-5-21(6-3-8)9-7-11(23)20-12(17)19-9/h7-8H,1-6H2,(H,18,22)(H3,17,19,20,23).
What are the key properties of N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide?
N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide has a molecular weight of 333.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 136663742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).