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

C27H31N5O4 — CID 162671574

IUPAC2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide
SMILESCCCN(C)C(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C27H31N5O4/c1-5-13-32(4)24(34)20-15-28-26(31-23(20)30-22(16-33)17-9-7-6-8-10-17)29-18-11-12-19-21(14-18)27(2,3)36-25(19)35/h6-12,14-15,22,33H,5,13,16H2,1-4H3,(H2,28,29,30,31)/t22-/m1/s1
InChIKeyXGMSLFYWPZACRT-JOCHJYFZSA-N
MW489.58 g/mol
LogP4.25
Rot. Bonds9

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

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide (PubChem CID 162671574) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide
PubChem CID162671574
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide
SMILESCCCN(C)C(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C27H31N5O4/c1-5-13-32(4)24(34)20-15-28-26(31-23(20)30-22(16-33)17-9-7-6-8-10-17)29-18-11-12-19-21(14-18)27(2,3)36-25(19)35/h6-12,14-15,22,33H,5,13,16H2,1-4H3,(H2,28,29,30,31)/t22-/m1/s1
InChIKeyXGMSLFYWPZACRT-JOCHJYFZSA-N
XLogP4.25
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-N-ethyl-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 155387159
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 155397763
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 142587289
N-[(3,3-difluorocyclobutyl)methyl]-2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[(2-hydroxy-1-phenylethyl)amino]pyrimidine-5-carboxamide
CID 142587265
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N'-(pyridin-2-ylmethyl)pyrimidine-5-carbohydrazide
CID 175919488
2-[(2,2-dimethyl-3-oxo-1-benzofuran-6-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidine-5-carboxylic acid
CID 172832888
5-[[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587290
5-[[5-[3-(1-hydroxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587225
5-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587264
2-[3-fluoro-4-(methyl-methylidene-oxo-λ6-sulfanyl)anilino]-N-(2-hydroxyethyl)-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methylpyrimidine-5-carboxamide
CID 167517678
5-[[5-[3-(5-hydroxy-2-methylpentan-2-yl)-1,2,4-oxadiazol-5-yl]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 142587214
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-2-[(3-methyl-1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidine-5-carboxylic acid
CID 172721133

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide?
The IUPAC name of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide (CID 162671574) is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide?
The canonical SMILES for 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide is CCCN(C)C(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1.
What is the InChIKey of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide?
The InChIKey is XGMSLFYWPZACRT-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-5-13-32(4)24(34)20-15-28-26(31-23(20)30-22(16-33)17-9-7-6-8-10-17)29-18-11-12-19-21(14-18)27(2,3)36-25(19)35/h6-12,14-15,22,33H,5,13,16H2,1-4H3,(H2,28,29,30,31)/t22-/m1/s1.
What are the key properties of 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide?
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.25, 9 rotatable bonds, 3 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]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-methyl-N-propylpyrimidine-5-carboxamide is sourced from PubChem (CID 162671574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).