6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one

C16H17ClF3N7O2 — CID 158854244

IUPAC6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one
SMILESNc1nc(N)c(C(=O)Cc2[nH]c(=O)ncc2N2CCCC(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C16H17ClF3N7O2/c17-12-14(22)26-13(21)11(25-12)10(28)4-8-9(5-23-15(29)24-8)27-3-1-2-7(6-27)16(18,19)20/h5,7H,1-4,6H2,(H4,21,22,26)(H,23,24,29)
InChIKeyIZVMFCPKBFHZRJ-UHFFFAOYSA-N
MW431.81 g/mol
LogP1.58
Rot. Bonds4

About 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one

6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one (PubChem CID 158854244) has the molecular formula C16H17ClF3N7O2 and a molecular weight of 431.81 g/mol. Its IUPAC name is 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one
PubChem CID158854244
Molecular FormulaC16H17ClF3N7O2
Molecular Weight431.81 g/mol
Exact Mass431.11
IUPAC Name6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one
SMILESNc1nc(N)c(C(=O)Cc2[nH]c(=O)ncc2N2CCCC(C(F)(F)F)C2)nc1Cl
InChIInChI=1S/C16H17ClF3N7O2/c17-12-14(22)26-13(21)11(25-12)10(28)4-8-9(5-23-15(29)24-8)27-3-1-2-7(6-27)16(18,19)20/h5,7H,1-4,6H2,(H4,21,22,26)(H,23,24,29)
InChIKeyIZVMFCPKBFHZRJ-UHFFFAOYSA-N
XLogP1.58
TPSA143.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.81
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one?
The IUPAC name of 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one (CID 158854244) is 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one is Nc1nc(N)c(C(=O)Cc2[nH]c(=O)ncc2N2CCCC(C(F)(F)F)C2)nc1Cl.
What is the InChIKey of 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one?
The InChIKey is IZVMFCPKBFHZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N7O2/c17-12-14(22)26-13(21)11(25-12)10(28)4-8-9(5-23-15(29)24-8)27-3-1-2-7(6-27)16(18,19)20/h5,7H,1-4,6H2,(H4,21,22,26)(H,23,24,29).
What are the key properties of 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one?
6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one has a molecular weight of 431.81 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,5-diamino-6-chloropyrazin-2-yl)-2-oxoethyl]-5-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 158854244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).