3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide

C14H14BrF2N7O2 — CID 88852481

IUPAC3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
SMILESNc1ncc(Br)nc1C(=O)Nc1[nH]c(=O)ncc1N1CCC(F)(F)CC1
InChIInChI=1S/C14H14BrF2N7O2/c15-8-6-19-10(18)9(21-8)12(25)22-11-7(5-20-13(26)23-11)24-3-1-14(16,17)2-4-24/h5-6H,1-4H2,(H2,18,19)(H2,20,22,23,25,26)
InChIKeyZYHRSLSZXRSJIJ-UHFFFAOYSA-N
MW430.21 g/mol
LogP1.39
Rot. Bonds3

About 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide

3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide (PubChem CID 88852481) has the molecular formula C14H14BrF2N7O2 and a molecular weight of 430.21 g/mol. Its IUPAC name is 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
PubChem CID88852481
Molecular FormulaC14H14BrF2N7O2
Molecular Weight430.21 g/mol
Exact Mass429.04
IUPAC Name3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
SMILESNc1ncc(Br)nc1C(=O)Nc1[nH]c(=O)ncc1N1CCC(F)(F)CC1
InChIInChI=1S/C14H14BrF2N7O2/c15-8-6-19-10(18)9(21-8)12(25)22-11-7(5-20-13(26)23-11)24-3-1-14(16,17)2-4-24/h5-6H,1-4H2,(H2,18,19)(H2,20,22,23,25,26)
InChIKeyZYHRSLSZXRSJIJ-UHFFFAOYSA-N
XLogP1.39
TPSA129.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.21
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide (CID 88852481) is 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide is Nc1ncc(Br)nc1C(=O)Nc1[nH]c(=O)ncc1N1CCC(F)(F)CC1.
What is the InChIKey of 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The InChIKey is ZYHRSLSZXRSJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF2N7O2/c15-8-6-19-10(18)9(21-8)12(25)22-11-7(5-20-13(26)23-11)24-3-1-14(16,17)2-4-24/h5-6H,1-4H2,(H2,18,19)(H2,20,22,23,25,26).
What are the key properties of 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide has a molecular weight of 430.21 g/mol, XLogP of 1.39, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-N-[5-(4,4-difluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88852481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).