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

C19H22ClF3N4O2S — CID 123814971

IUPAC9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCC1COCC(C)N1c1cc(=O)n2c(n1)N(Cc1ccc(Cl)s1)C(C(F)(F)F)CC2
InChIInChI=1S/C19H22ClF3N4O2S/c1-11-9-29-10-12(2)27(11)16-7-17(28)25-6-5-14(19(21,22)23)26(18(25)24-16)8-13-3-4-15(20)30-13/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3
InChIKeyMMAAITOCOBQYBQ-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.91
Rot. Bonds3

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

9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 123814971) has the molecular formula C19H22ClF3N4O2S and a molecular weight of 462.93 g/mol. Its IUPAC name is 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID123814971
Molecular FormulaC19H22ClF3N4O2S
Molecular Weight462.93 g/mol
Exact Mass462.11
IUPAC Name9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCC1COCC(C)N1c1cc(=O)n2c(n1)N(Cc1ccc(Cl)s1)C(C(F)(F)F)CC2
InChIInChI=1S/C19H22ClF3N4O2S/c1-11-9-29-10-12(2)27(11)16-7-17(28)25-6-5-14(19(21,22)23)26(18(25)24-16)8-13-3-4-15(20)30-13/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3
InChIKeyMMAAITOCOBQYBQ-UHFFFAOYSA-N
XLogP3.91
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 123814971) is 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is CC1COCC(C)N1c1cc(=O)n2c(n1)N(Cc1ccc(Cl)s1)C(C(F)(F)F)CC2.
What is the InChIKey of 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is MMAAITOCOBQYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N4O2S/c1-11-9-29-10-12(2)27(11)16-7-17(28)25-6-5-14(19(21,22)23)26(18(25)24-16)8-13-3-4-15(20)30-13/h3-4,7,11-12,14H,5-6,8-10H2,1-2H3.
What are the key properties of 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 462.93 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-chlorothiophen-2-yl)methyl]-2-(3,5-dimethylmorpholin-4-yl)-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 123814971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).