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

C21H22F3N5O3 — CID 58494314

IUPAC2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(Nc2nc(N3CCC(CO)CC3)nc3cc[nH]c(=O)c23)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-32-16-3-2-13(10-14(16)21(22,23)24)26-18-17-15(4-7-25-19(17)31)27-20(28-18)29-8-5-12(11-30)6-9-29/h2-4,7,10,12,30H,5-6,8-9,11H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyVDLNPUGWDPVOJD-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.30
Rot. Bonds5

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

2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 58494314) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID58494314
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Name2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCOc1ccc(Nc2nc(N3CCC(CO)CC3)nc3cc[nH]c(=O)c23)cc1C(F)(F)F
InChIInChI=1S/C21H22F3N5O3/c1-32-16-3-2-13(10-14(16)21(22,23)24)26-18-17-15(4-7-25-19(17)31)27-20(28-18)29-8-5-12(11-30)6-9-29/h2-4,7,10,12,30H,5-6,8-9,11H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyVDLNPUGWDPVOJD-UHFFFAOYSA-N
XLogP3.30
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 58494314) is 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is COc1ccc(Nc2nc(N3CCC(CO)CC3)nc3cc[nH]c(=O)c23)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is VDLNPUGWDPVOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-32-16-3-2-13(10-14(16)21(22,23)24)26-18-17-15(4-7-25-19(17)31)27-20(28-18)29-8-5-12(11-30)6-9-29/h2-4,7,10,12,30H,5-6,8-9,11H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 449.43 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)piperidin-1-yl]-4-[4-methoxy-3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 58494314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).