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

C25H27F2N3O3 — CID 177151355

IUPAC6-(2,4-difluorophenyl)-2,3-dimethyl-8-[(4S)-2-[[(3S)-oxolan-3-yl]methyl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
SMILESCc1nc2cc([C@H]3CCOC(C[C@@H]4CCOC4)C3)nc(-c3ccc(F)cc3F)n2c(=O)c1C
InChIInChI=1S/C25H27F2N3O3/c1-14-15(2)28-23-12-22(17-6-8-33-19(10-17)9-16-5-7-32-13-16)29-24(30(23)25(14)31)20-4-3-18(26)11-21(20)27/h3-4,11-12,16-17,19H,5-10,13H2,1-2H3/t16-,17-,19?/m0/s1
InChIKeyZTKXZEXCVCPBKZ-YGYNJSFOSA-N
MW455.51 g/mol
LogP4.34
Rot. Bonds4

About 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

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 (PubChem CID 177151355) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(2,4-difluorophenyl)-2,3-dimethyl-8-[(4S)-2-[[(3S)-oxolan-3-yl]methyl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
PubChem CID177151355
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name6-(2,4-difluorophenyl)-2,3-dimethyl-8-[(4S)-2-[[(3S)-oxolan-3-yl]methyl]oxan-4-yl]pyrimido[1,6-a]pyrimidin-4-one
SMILESCc1nc2cc([C@H]3CCOC(C[C@@H]4CCOC4)C3)nc(-c3ccc(F)cc3F)n2c(=O)c1C
InChIInChI=1S/C25H27F2N3O3/c1-14-15(2)28-23-12-22(17-6-8-33-19(10-17)9-16-5-7-32-13-16)29-24(30(23)25(14)31)20-4-3-18(26)11-21(20)27/h3-4,11-12,16-17,19H,5-10,13H2,1-2H3/t16-,17-,19?/m0/s1
InChIKeyZTKXZEXCVCPBKZ-YGYNJSFOSA-N
XLogP4.34
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
7-[(2R,4S)-2-(2-cyclopropyl-4-pyridinyl)oxan-4-yl]-9-(2,4-difluorophenyl)-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one
CID 177151978
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-methyloxan-4-yl]pyrido[3,4-b]pyrazine
CID 157045169
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830782
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830780
5-(2,4-difluorophenyl)-2,3-dimethyl-7-[(2S,4R)-2-(2-methyl-4-pyridinyl)oxan-4-yl]pyrido[4,3-d]pyrimidin-4-one
CID 166830781
5-[(2R)-4-[5-(2,4-difluorophenyl)-2,3-dimethylpyrido[3,4-b]pyrazin-7-yl]oxan-2-yl]-1-methylpyridin-2-one
CID 177138493
11-chloro-13-(2,4-difluorophenyl)-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
CID 177151527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2cc([C@H]3CCOC(C[C@@H]4CCOC4)C3)nc(-c3ccc(F)cc3F)n2c(=O)c1C.
What is the InChIKey of 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?
The InChIKey is ZTKXZEXCVCPBKZ-YGYNJSFOSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-14-15(2)28-23-12-22(17-6-8-33-19(10-17)9-16-5-7-32-13-16)29-24(30(23)25(14)31)20-4-3-18(26)11-21(20)27/h3-4,11-12,16-17,19H,5-10,13H2,1-2H3/t16-,17-,19?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 455.51 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177151355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).