3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide

C14H16ClFN8O2 — CID 88853008

IUPAC3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)Nc2[nH]c(=O)ncc2N2CCC(F)CC2)nc1Cl
InChIInChI=1S/C14H16ClFN8O2/c15-9-11(18)21-10(17)8(20-9)13(25)22-12-7(5-19-14(26)23-12)24-3-1-6(16)2-4-24/h5-6H,1-4H2,(H4,17,18,21)(H2,19,22,23,25,26)
InChIKeyRKLVULZBBJFSDE-UHFFFAOYSA-N
MW382.79 g/mol
LogP0.57
Rot. Bonds3

About 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide (PubChem CID 88853008) has the molecular formula C14H16ClFN8O2 and a molecular weight of 382.79 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
PubChem CID88853008
Molecular FormulaC14H16ClFN8O2
Molecular Weight382.79 g/mol
Exact Mass382.11
IUPAC Name3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)Nc2[nH]c(=O)ncc2N2CCC(F)CC2)nc1Cl
InChIInChI=1S/C14H16ClFN8O2/c15-9-11(18)21-10(17)8(20-9)13(25)22-12-7(5-19-14(26)23-12)24-3-1-6(16)2-4-24/h5-6H,1-4H2,(H4,17,18,21)(H2,19,22,23,25,26)
InChIKeyRKLVULZBBJFSDE-UHFFFAOYSA-N
XLogP0.57
TPSA155.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.79
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide (CID 88853008) is 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)Nc2[nH]c(=O)ncc2N2CCC(F)CC2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
The InChIKey is RKLVULZBBJFSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN8O2/c15-9-11(18)21-10(17)8(20-9)13(25)22-12-7(5-19-14(26)23-12)24-3-1-6(16)2-4-24/h5-6H,1-4H2,(H4,17,18,21)(H2,19,22,23,25,26).
What are the key properties of 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide has a molecular weight of 382.79 g/mol, XLogP of 0.57, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[5-(4-fluoropiperidin-1-yl)-2-oxo-1H-pyrimidin-6-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88853008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).