tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate

C19H27F3N4O4 — CID 118104510

IUPACtert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate
SMILESCC1COCCN1c1cc(=O)n2c(n1)N(CC(=O)OC(C)(C)C)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C19H27F3N4O4/c1-12-11-29-8-7-24(12)14-9-15(27)25-6-5-13(19(20,21)22)26(17(25)23-14)10-16(28)30-18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3/t12?,13-/m0/s1
InChIKeyFJJUDVKFVJWQPC-ABLWVSNPSA-N
MW432.44 g/mol
LogP1.95
Rot. Bonds3

About tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate

tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate (PubChem CID 118104510) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate
PubChem CID118104510
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Nametert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate
SMILESCC1COCCN1c1cc(=O)n2c(n1)N(CC(=O)OC(C)(C)C)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C19H27F3N4O4/c1-12-11-29-8-7-24(12)14-9-15(27)25-6-5-13(19(20,21)22)26(17(25)23-14)10-16(28)30-18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3/t12?,13-/m0/s1
InChIKeyFJJUDVKFVJWQPC-ABLWVSNPSA-N
XLogP1.95
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

N-methoxy-N-methyl-2-[(8S)-2-[(3R)-3-methylmorpholin-4-yl]-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetamide
CID 118091346
2-(3-methylmorpholin-4-yl)-9-(2-oxo-2-piperidin-4-ylethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 123406552
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[2-[2-[(3R)-3-methylmorpholin-4-yl]-4-pyridinyl]-2-oxoethyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091485
9-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091449
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(2-propan-2-yloxyethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091506
9-[2-(3-fluoro-2-pyridinyl)-2-oxoethyl]-2-(3-methylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091657
9-(2-fluoro-3-methylbutyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091371
(8S)-9-(2-cyclopropyl-2-oxoethyl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one;4H-pyrimidin-5-one
CID 158116321
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(pyridin-2-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091396
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709433
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,2-oxazol-5-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091705
(8S)-2-[(3R)-3-methylmorpholin-4-yl]-9-(1,3-thiazol-2-ylmethyl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 118091522

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate?
The IUPAC name of tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate (CID 118104510) is tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate is CC1COCCN1c1cc(=O)n2c(n1)N(CC(=O)OC(C)(C)C)[C@H](C(F)(F)F)CC2.
What is the InChIKey of tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate?
The InChIKey is FJJUDVKFVJWQPC-ABLWVSNPSA-N. The full InChI is InChI=1S/C19H27F3N4O4/c1-12-11-29-8-7-24(12)14-9-15(27)25-6-5-13(19(20,21)22)26(17(25)23-14)10-16(28)30-18(2,3)4/h9,12-13H,5-8,10-11H2,1-4H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate?
tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate has a molecular weight of 432.44 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(8S)-2-(3-methylmorpholin-4-yl)-4-oxo-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-9-yl]acetate is sourced from PubChem (CID 118104510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).