(8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

C22H23F3N6O2 — CID 72710210

IUPAC(8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCn1nc(CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)c2ccccc21
InChIInChI=1S/C22H23F3N6O2/c1-28-17-5-3-2-4-15(17)16(27-28)11-31-18(22(23,24)25)6-7-29-20(32)9-19(26-21(29)31)30-10-14-8-13(30)12-33-14/h2-5,9,13-14,18H,6-8,10-12H2,1H3/t13-,14-,18-/m0/s1
InChIKeyJOBXERVJCZXONM-DEYYWGMASA-N
MW460.46 g/mol
LogP2.45
Rot. Bonds3

About (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one

(8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (PubChem CID 72710210) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
PubChem CID72710210
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name(8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one
SMILESCn1nc(CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)c2ccccc21
InChIInChI=1S/C22H23F3N6O2/c1-28-17-5-3-2-4-15(17)16(27-28)11-31-18(22(23,24)25)6-7-29-20(32)9-19(26-21(29)31)30-10-14-8-13(30)12-33-14/h2-5,9,13-14,18H,6-8,10-12H2,1H3/t13-,14-,18-/m0/s1
InChIKeyJOBXERVJCZXONM-DEYYWGMASA-N
XLogP2.45
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The IUPAC name of (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one (CID 72710210) is (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is Cn1nc(CN2c3nc(N4C[C@@H]5C[C@H]4CO5)cc(=O)n3CC[C@H]2C(F)(F)F)c2ccccc21.
What is the InChIKey of (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
The InChIKey is JOBXERVJCZXONM-DEYYWGMASA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-28-17-5-3-2-4-15(17)16(27-28)11-31-18(22(23,24)25)6-7-29-20(32)9-19(26-21(29)31)30-10-14-8-13(30)12-33-14/h2-5,9,13-14,18H,6-8,10-12H2,1H3/t13-,14-,18-/m0/s1.
What are the key properties of (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one?
(8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one has a molecular weight of 460.46 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-9-[(1-methylindazol-3-yl)methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-8-(trifluoromethyl)-7,8-dihydro-6H-pyrimido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72710210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).