1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

C25H26N6O3 — CID 123308535

IUPAC1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)cc4c32)CC(C)O1
InChIInChI=1S/C25H26N6O3/c1-14-7-19(8-15(2)33-14)31-23-20-9-16(17-10-26-29(3)12-17)5-6-21(20)34-24(23)22(28-25(31)32)18-11-27-30(4)13-18/h5-6,9-15,19H,7-8H2,1-4H3
InChIKeyLBSAYCYLDJICCG-UHFFFAOYSA-N
MW458.52 g/mol
LogP4.07
Rot. Bonds3

About 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one

1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (PubChem CID 123308535) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
PubChem CID123308535
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
SMILESCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)cc4c32)CC(C)O1
InChIInChI=1S/C25H26N6O3/c1-14-7-19(8-15(2)33-14)31-23-20-9-16(17-10-26-29(3)12-17)5-6-21(20)34-24(23)22(28-25(31)32)18-11-27-30(4)13-18/h5-6,9-15,19H,7-8H2,1-4H3
InChIKeyLBSAYCYLDJICCG-UHFFFAOYSA-N
XLogP4.07
TPSA92.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one with MolForge

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Related Compounds

3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
CID 86575550
7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 123163217
3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 123560753
3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 86573954
3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile
CID 71622117
1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 78137326
3-(2-ethyloxan-4-yl)-12-(2-methyl-1,3-oxazol-5-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
CID 123229495
1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
CID 86573000
6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 71680783
6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 59535702
12-(1-methylpyrazol-4-yl)-3-pentyl-6-pyrimidin-5-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 59535698
12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane
CID 157463741

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The IUPAC name of 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one (CID 123308535) is 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The canonical SMILES for 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is CC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)cc4c32)CC(C)O1.
What is the InChIKey of 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
The InChIKey is LBSAYCYLDJICCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-14-7-19(8-15(2)33-14)31-23-20-9-16(17-10-26-29(3)12-17)5-6-21(20)34-24(23)22(28-25(31)32)18-11-27-30(4)13-18/h5-6,9-15,19H,7-8H2,1-4H3.
What are the key properties of 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one?
1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one has a molecular weight of 458.52 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 123308535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).