2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

C21H22F3N5O3 — CID 58494256

IUPAC2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cc(Nc2nc(N3CCC(O)(CO)CC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O3/c1-12-8-13(21(22,23)24)10-14(9-12)26-17-16-15(2-5-25-18(16)31)27-19(28-17)29-6-3-20(32,11-30)4-7-29/h2,5,8-10,30,32H,3-4,6-7,11H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyPRQWKGWWTMCHDM-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.71
Rot. Bonds4

About 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 58494256) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID58494256
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCc1cc(Nc2nc(N3CCC(O)(CO)CC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F3N5O3/c1-12-8-13(21(22,23)24)10-14(9-12)26-17-16-15(2-5-25-18(16)31)27-19(28-17)29-6-3-20(32,11-30)4-7-29/h2,5,8-10,30,32H,3-4,6-7,11H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyPRQWKGWWTMCHDM-UHFFFAOYSA-N
XLogP2.71
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 58494256) is 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is Cc1cc(Nc2nc(N3CCC(O)(CO)CC3)nc3cc[nH]c(=O)c23)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is PRQWKGWWTMCHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-8-13(21(22,23)24)10-14(9-12)26-17-16-15(2-5-25-18(16)31)27-19(28-17)29-6-3-20(32,11-30)4-7-29/h2,5,8-10,30,32H,3-4,6-7,11H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 449.43 g/mol, XLogP of 2.71, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-4-[3-methyl-5-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 58494256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).