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

C27H31N5O4 — CID 142587289

IUPAC2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C27H31N5O4/c1-16(2)13-28-24(34)20-14-29-26(32-23(20)31-22(15-33)17-8-6-5-7-9-17)30-18-10-11-19-21(12-18)27(3,4)36-25(19)35/h5-12,14,16,22,33H,13,15H2,1-4H3,(H,28,34)(H2,29,30,31,32)/t22-/m1/s1
InChIKeyMBSIHNFLFBUXKU-JOCHJYFZSA-N
MW489.58 g/mol
LogP4.16
Rot. Bonds9

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

2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 142587289) 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-(2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID142587289
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-(2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)CNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
InChIInChI=1S/C27H31N5O4/c1-16(2)13-28-24(34)20-14-29-26(32-23(20)31-22(15-33)17-8-6-5-7-9-17)30-18-10-11-19-21(12-18)27(3,4)36-25(19)35/h5-12,14,16,22,33H,13,15H2,1-4H3,(H,28,34)(H2,29,30,31,32)/t22-/m1/s1
InChIKeyMBSIHNFLFBUXKU-JOCHJYFZSA-N
XLogP4.16
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.16
H-Bond Donors ≤ 54
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
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-methyl-N-propylpyrimidine-5-carboxamide
CID 162671574
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
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
5-[[4-[(2-hydroxy-1-phenylethyl)amino]-5-[5-(thian-4-yl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]amino]-3,3-dimethyl-2-benzofuran-1-one
CID 175055089

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-(2-methylpropyl)pyrimidine-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-(2-methylpropyl)pyrimidine-5-carboxamide (CID 142587289) is 2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-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-(2-methylpropyl)pyrimidine-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-(2-methylpropyl)pyrimidine-5-carboxamide is CC(C)CNC(=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-(2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is MBSIHNFLFBUXKU-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-16(2)13-28-24(34)20-14-29-26(32-23(20)31-22(15-33)17-8-6-5-7-9-17)30-18-10-11-19-21(12-18)27(3,4)36-25(19)35/h5-12,14,16,22,33H,13,15H2,1-4H3,(H,28,34)(H2,29,30,31,32)/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-(2-methylpropyl)pyrimidine-5-carboxamide?
2-[(3,3-dimethyl-1-oxo-2-benzofuran-5-yl)amino]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 4.16, 9 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]-4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-N-(2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 142587289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).