6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one

C24H25ClFN3O3 — CID 177151334

IUPAC6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
SMILESCc1nc2cc([C@@H]3CCO[C@H]([C@H]4CCOC4)C3)nc(-c3ccc(Cl)cc3F)n2c(=O)c1C
InChIInChI=1S/C24H25ClFN3O3/c1-13-14(2)27-22-11-20(15-6-8-32-21(9-15)16-5-7-31-12-16)28-23(29(22)24(13)30)18-4-3-17(25)10-19(18)26/h3-4,10-11,15-16,21H,5-9,12H2,1-2H3/t15-,16+,21+/m1/s1
InChIKeyHJJJCSHFVOMOBU-XFQAVAEZSA-N
MW457.93 g/mol
LogP4.46
Rot. Bonds3

About 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one

6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one (PubChem CID 177151334) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
PubChem CID177151334
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
SMILESCc1nc2cc([C@@H]3CCO[C@H]([C@H]4CCOC4)C3)nc(-c3ccc(Cl)cc3F)n2c(=O)c1C
InChIInChI=1S/C24H25ClFN3O3/c1-13-14(2)27-22-11-20(15-6-8-32-21(9-15)16-5-7-31-12-16)28-23(29(22)24(13)30)18-4-3-17(25)10-19(18)26/h3-4,10-11,15-16,21H,5-9,12H2,1-2H3/t15-,16+,21+/m1/s1
InChIKeyHJJJCSHFVOMOBU-XFQAVAEZSA-N
XLogP4.46
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one with MolForge

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Related Compounds

6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R,4S)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
CID 177151441
6-(2,4-difluorophenyl)-2,3-dimethyl-8-[(4S)-2-[[(3S)-oxolan-3-yl]methyl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
CID 177151355
6-(2,4-difluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
CID 177151460
13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151416
13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151435
(2R)-4-[4-(4-chloro-2-fluorophenyl)-7-methylpteridin-2-yl]-2-[(3S)-oxolan-3-yl]morpholine
CID 157045623
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-[(2R,4R)-2-(6-methyl-3-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830620
8-(4-chloro-2-fluorophenyl)-3-methyl-6-(oxan-4-yl)pyrido[2,3-b]pyrazine
CID 157044867
5-(4-chloro-2-fluorophenyl)-2,3-dimethyl-7-(oxan-4-yl)-1,8-naphthyridine
CID 166121652
6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2R)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]pyrido[1,2-a]pyrimidin-4-one
CID 176675592
8-(4-chloro-2-fluorophenyl)-3-methyl-6-[(2R,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[2,3-b]pyrazine
CID 157044351
5-(4-chloro-2-fluorophenyl)-2-methyl-7-[(2S,4S)-2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrido[3,4-b]pyrazine
CID 157045194

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one?
The IUPAC name of 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one (CID 177151334) is 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one?
The canonical SMILES for 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one is Cc1nc2cc([C@@H]3CCO[C@H]([C@H]4CCOC4)C3)nc(-c3ccc(Cl)cc3F)n2c(=O)c1C.
What is the InChIKey of 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one?
The InChIKey is HJJJCSHFVOMOBU-XFQAVAEZSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-13-14(2)27-22-11-20(15-6-8-32-21(9-15)16-5-7-31-12-16)28-23(29(22)24(13)30)18-4-3-17(25)10-19(18)26/h3-4,10-11,15-16,21H,5-9,12H2,1-2H3/t15-,16+,21+/m1/s1.
What are the key properties of 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one?
6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one has a molecular weight of 457.93 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluorophenyl)-2,3-dimethyl-8-[(2S,4R)-2-[(3S)-oxolan-3-yl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one is sourced from PubChem (CID 177151334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).