(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C20H22ClF3N4O2 — CID 171358438

IUPAC(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCC1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C20H22ClF3N4O2/c1-12-11-30-5-3-15(12)16-7-18(29)27-4-2-17(20(22,23)24)28(19(27)26-16)10-13-6-14(21)9-25-8-13/h6-9,12,15,17H,2-5,10-11H2,1H3/t12-,15?,17+/m1/s1
InChIKeyVUDQBXXXXNYZES-NJUQUFIOSA-N
MW442.87 g/mol
LogP3.77
Rot. Bonds3

About (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 171358438) has the molecular formula C20H22ClF3N4O2 and a molecular weight of 442.87 g/mol. Its IUPAC name is (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID171358438
Molecular FormulaC20H22ClF3N4O2
Molecular Weight442.87 g/mol
Exact Mass442.14
IUPAC Name(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCC1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2
InChIInChI=1S/C20H22ClF3N4O2/c1-12-11-30-5-3-15(12)16-7-18(29)27-4-2-17(20(22,23)24)28(19(27)26-16)10-13-6-14(21)9-25-8-13/h6-9,12,15,17H,2-5,10-11H2,1H3/t12-,15?,17+/m1/s1
InChIKeyVUDQBXXXXNYZES-NJUQUFIOSA-N
XLogP3.77
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.87
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

Sar405
CID 72709209
(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-ium-4-ylidene]-8-(trifluoromethyl)-1,6,7,8-tetrahydropyrimido[1,2-a]pyrimidin-9-ium-4-one
CID 117072097
(8S,9aS)-9-[(5-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-3,6,7,8,9,9a-hexahydro-4H-pyrimido[1,2-a]pyrimidin-4-one
CID 138753085
(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-morpholin-4-yl-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 78224428
(8S)-9-[(3-chloropyridin-4-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72708972
(8S)-9-[(2-chloropyridin-4-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709126
(8S)-9-(2-chloropyridin-4-yl)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709128
(8S)-9-[(5-chloropyridin-2-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709870
(8S)-9-[(6-chloropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72709951
(8S)-9-[(2-chloropyridin-4-yl)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72710030
(8S)-9-[(6-chloropyridin-3-yl)methyl]-3-fluoro-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72710118
(8S)-3-fluoro-9-[(5-fluoropyridin-3-yl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
CID 72710203

Frequently Asked Questions

What is the IUPAC name of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 171358438) is (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCC1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2.
What is the InChIKey of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is VUDQBXXXXNYZES-NJUQUFIOSA-N. The full InChI is InChI=1S/C20H22ClF3N4O2/c1-12-11-30-5-3-15(12)16-7-18(29)27-4-2-17(20(22,23)24)28(19(27)26-16)10-13-6-14(21)9-25-8-13/h6-9,12,15,17H,2-5,10-11H2,1H3/t12-,15?,17+/m1/s1.
What are the key properties of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 442.87 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3S)-3-methyloxan-4-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 171358438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).