3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one

C26H31N3O4 — CID 147422217

IUPAC3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCCc1oc2ccc(Nc3ncc(CC(=O)C4CCOCC4)c(=O)n3CC3CC3)cc2c1C
InChIInChI=1S/C26H31N3O4/c1-3-23-16(2)21-13-20(6-7-24(21)33-23)28-26-27-14-19(25(31)29(26)15-17-4-5-17)12-22(30)18-8-10-32-11-9-18/h6-7,13-14,17-18H,3-5,8-12,15H2,1-2H3,(H,27,28)
InChIKeyDSRYBLKAIPSIPW-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.55
Rot. Bonds8

About 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one

3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one (PubChem CID 147422217) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one
PubChem CID147422217
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one
SMILESCCc1oc2ccc(Nc3ncc(CC(=O)C4CCOCC4)c(=O)n3CC3CC3)cc2c1C
InChIInChI=1S/C26H31N3O4/c1-3-23-16(2)21-13-20(6-7-24(21)33-23)28-26-27-14-19(25(31)29(26)15-17-4-5-17)12-22(30)18-8-10-32-11-9-18/h6-7,13-14,17-18H,3-5,8-12,15H2,1-2H3,(H,27,28)
InChIKeyDSRYBLKAIPSIPW-UHFFFAOYSA-N
XLogP4.55
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one?
The IUPAC name of 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one (CID 147422217) is 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one.
What is the SMILES notation for 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one?
The canonical SMILES for 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one is CCc1oc2ccc(Nc3ncc(CC(=O)C4CCOCC4)c(=O)n3CC3CC3)cc2c1C.
What is the InChIKey of 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one?
The InChIKey is DSRYBLKAIPSIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-3-23-16(2)21-13-20(6-7-24(21)33-23)28-26-27-14-19(25(31)29(26)15-17-4-5-17)12-22(30)18-8-10-32-11-9-18/h6-7,13-14,17-18H,3-5,8-12,15H2,1-2H3,(H,27,28).
What are the key properties of 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one?
3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one has a molecular weight of 449.55 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-2-[(2-ethyl-3-methyl-1-benzofuran-5-yl)amino]-5-[2-(oxan-4-yl)-2-oxoethyl]pyrimidin-4-one is sourced from PubChem (CID 147422217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).