2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide

C25H27N5O4 — CID 155387159

IUPAC2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1NC(CO)c1ccccc1
InChIInChI=1S/C25H27N5O4/c1-4-26-22(32)18-13-27-24(30-21(18)29-20(14-31)15-8-6-5-7-9-15)28-16-10-11-17-19(12-16)25(2,3)34-23(17)33/h5-13,20,31H,4,14H2,1-3H3,(H,26,32)(H2,27,28,29,30)
InChIKeyDZIXRHJRLCGYPK-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.52
Rot. Bonds8

About 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide (PubChem CID 155387159) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
PubChem CID155387159
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
SMILESCCNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1NC(CO)c1ccccc1
InChIInChI=1S/C25H27N5O4/c1-4-26-22(32)18-13-27-24(30-21(18)29-20(14-31)15-8-6-5-7-9-15)28-16-10-11-17-19(12-16)25(2,3)34-23(17)33/h5-13,20,31H,4,14H2,1-3H3,(H,26,32)(H2,27,28,29,30)
InChIKeyDZIXRHJRLCGYPK-UHFFFAOYSA-N
XLogP3.52
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide (CID 155387159) is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide is CCNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1NC(CO)c1ccccc1.
What is the InChIKey of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide?
The InChIKey is DZIXRHJRLCGYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-4-26-22(32)18-13-27-24(30-21(18)29-20(14-31)15-8-6-5-7-9-15)28-16-10-11-17-19(12-16)25(2,3)34-23(17)33/h5-13,20,31H,4,14H2,1-3H3,(H,26,32)(H2,27,28,29,30).
What are the key properties of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide?
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide has a molecular weight of 461.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 155387159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).