2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione

C17H15Cl2N5O3 — CID 169021711

IUPAC2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)c1nc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ncc1O
InChIInChI=1S/C17H15Cl2N5O3/c1-8(2)16-13(25)6-20-14(22-16)5-10-11(18)3-9(4-12(10)19)24-17(27)23-15(26)7-21-24/h3-4,6-8,25H,5H2,1-2H3,(H,23,26,27)
InChIKeyGXTDUVPTSJLHAC-UHFFFAOYSA-N
MW408.25 g/mol
LogP2.44
Rot. Bonds4

About 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 169021711) has the molecular formula C17H15Cl2N5O3 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID169021711
Molecular FormulaC17H15Cl2N5O3
Molecular Weight408.25 g/mol
Exact Mass407.06
IUPAC Name2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC(C)c1nc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ncc1O
InChIInChI=1S/C17H15Cl2N5O3/c1-8(2)16-13(25)6-20-14(22-16)5-10-11(18)3-9(4-12(10)19)24-17(27)23-15(26)7-21-24/h3-4,6-8,25H,5H2,1-2H3,(H,23,26,27)
InChIKeyGXTDUVPTSJLHAC-UHFFFAOYSA-N
XLogP2.44
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione (CID 169021711) is 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione is CC(C)c1nc(Cc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ncc1O.
What is the InChIKey of 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is GXTDUVPTSJLHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3/c1-8(2)16-13(25)6-20-14(22-16)5-10-11(18)3-9(4-12(10)19)24-17(27)23-15(26)7-21-24/h3-4,6-8,25H,5H2,1-2H3,(H,23,26,27).
What are the key properties of 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 408.25 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(5-hydroxy-4-propan-2-ylpyrimidin-2-yl)methyl]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 169021711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).