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

C19H23ClF3N5O2 — CID 138753085

IUPAC(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1C1=NC2N(CC[C@@H](C(F)(F)F)N2Cc2cncc(Cl)c2)C(=O)C1
InChIInChI=1S/C19H23ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15,18H,2-5,7,10-11H2,1H3/t12-,15+,18?/m1/s1
InChIKeyHTJGYDUKBSAZGM-GTFDWKPMSA-N
MW445.87 g/mol
LogP2.51
Rot. Bonds2

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

(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 138753085) has the molecular formula C19H23ClF3N5O2 and a molecular weight of 445.87 g/mol. Its IUPAC name is (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID138753085
Molecular FormulaC19H23ClF3N5O2
Molecular Weight445.87 g/mol
Exact Mass445.15
IUPAC Name(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one
SMILESC[C@@H]1COCCN1C1=NC2N(CC[C@@H](C(F)(F)F)N2Cc2cncc(Cl)c2)C(=O)C1
InChIInChI=1S/C19H23ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15,18H,2-5,7,10-11H2,1H3/t12-,15+,18?/m1/s1
InChIKeyHTJGYDUKBSAZGM-GTFDWKPMSA-N
XLogP2.51
TPSA61.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-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
2-[4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
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(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
(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
{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinyl}(morpholino)methanone
CID 2766908
1-{4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]piperazino}-2-morpholino-1-ethanone
CID 4564333
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 24486719
1-[(6-chloropyridin-3-yl)methyl]-9-methyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,6,8-tetrahydro-2H-pyrimido[1,2-c]pyrimidine
CID 53971771
2-[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1-(4-propan-2-ylpiperazin-1-yl)ethanone
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2-[4-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-1-(4-cyclohexylpiperazin-1-yl)ethanone
CID 57442485
[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]-[(2R)-4-propan-2-ylpiperazin-2-yl]methanone
CID 59846025

Frequently Asked Questions

What is the IUPAC name of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one (CID 138753085) is (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one is C[C@@H]1COCCN1C1=NC2N(CC[C@@H](C(F)(F)F)N2Cc2cncc(Cl)c2)C(=O)C1.
What is the InChIKey of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is HTJGYDUKBSAZGM-GTFDWKPMSA-N. The full InChI is InChI=1S/C19H23ClF3N5O2/c1-12-11-30-5-4-26(12)16-7-17(29)27-3-2-15(19(21,22)23)28(18(27)25-16)10-13-6-14(20)9-24-8-13/h6,8-9,12,15,18H,2-5,7,10-11H2,1H3/t12-,15+,18?/m1/s1.
What are the key properties of (8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-9-[(5-chloro-3-pyridinyl)methyl]-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 445.87 g/mol, XLogP of 2.51, 2 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-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9a-tetrahydro-3H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 138753085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).