3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

C21H25F3N4O4 — CID 154005237

IUPAC3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(C(O)Cc2c(N3CCOCC3)nc3n(c2=O)CCC(C(F)(F)F)N3)cc1
InChIInChI=1S/C21H25F3N4O4/c1-31-14-4-2-13(3-5-14)16(29)12-15-18(27-8-10-32-11-9-27)26-20-25-17(21(22,23)24)6-7-28(20)19(15)30/h2-5,16-17,29H,6-12H2,1H3,(H,25,26)
InChIKeyOQRKWRKHYIAHSY-UHFFFAOYSA-N
MW454.45 g/mol
LogP2.11
Rot. Bonds5

About 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one

3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (PubChem CID 154005237) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
PubChem CID154005237
Molecular FormulaC21H25F3N4O4
Molecular Weight454.45 g/mol
Exact Mass454.18
IUPAC Name3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
SMILESCOc1ccc(C(O)Cc2c(N3CCOCC3)nc3n(c2=O)CCC(C(F)(F)F)N3)cc1
InChIInChI=1S/C21H25F3N4O4/c1-31-14-4-2-13(3-5-14)16(29)12-15-18(27-8-10-32-11-9-27)26-20-25-17(21(22,23)24)6-7-28(20)19(15)30/h2-5,16-17,29H,6-12H2,1H3,(H,25,26)
InChIKeyOQRKWRKHYIAHSY-UHFFFAOYSA-N
XLogP2.11
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one (CID 154005237) is 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is COc1ccc(C(O)Cc2c(N3CCOCC3)nc3n(c2=O)CCC(C(F)(F)F)N3)cc1.
What is the InChIKey of 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is OQRKWRKHYIAHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O4/c1-31-14-4-2-13(3-5-14)16(29)12-15-18(27-8-10-32-11-9-27)26-20-25-17(21(22,23)24)6-7-28(20)19(15)30/h2-5,16-17,29H,6-12H2,1H3,(H,25,26).
What are the key properties of 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one?
3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 454.45 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-morpholin-4-yl-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 154005237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).