4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide

C21H25N5O3 — CID 70701786

IUPAC4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCCONc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(C)c3)c2)n1
InChIInChI=1S/C21H25N5O3/c1-4-29-26-21-23-10-14(3)19(25-21)16-9-17(22-11-16)20(28)24-18(12-27)15-7-5-6-13(2)8-15/h5-11,18,22,27H,4,12H2,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1
InChIKeyIDAFQOYRMFWOSD-GOSISDBHSA-N
MW395.46 g/mol
LogP2.92
Rot. Bonds8

About 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide

4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 70701786) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID70701786
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCCONc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(C)c3)c2)n1
InChIInChI=1S/C21H25N5O3/c1-4-29-26-21-23-10-14(3)19(25-21)16-9-17(22-11-16)20(28)24-18(12-27)15-7-5-6-13(2)8-15/h5-11,18,22,27H,4,12H2,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1
InChIKeyIDAFQOYRMFWOSD-GOSISDBHSA-N
XLogP2.92
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
N-[1-(3-chlorophenyl)-2-hydroxyethyl]-4-[5-methyl-2-(2-methylanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 75034278
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90771343
N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90825766
4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 20729544
[(2R)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 58612117
[(2S)-2-[[4-[5-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] diethyl phosphate
CID 91899400
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91180303
4-[2-[3-(hydroxymethyl)-2-methylanilino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701746
4-[2-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]amino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701723
[(2S)-2-(3-chlorophenyl)-2-[[4-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]ethyl] dihydrogen phosphate
CID 91899422
[(2R)-2-[[4-[5-[[(1S)-2-acetyloxy-1-(3-chlorophenyl)ethyl]carbamoyl]-1H-pyrrol-3-yl]-5-methylpyrimidin-2-yl]amino]butyl] acetate
CID 11613409

Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide (CID 70701786) is 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide is CCONc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(C)c3)c2)n1.
What is the InChIKey of 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is IDAFQOYRMFWOSD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-29-26-21-23-10-14(3)19(25-21)16-9-17(22-11-16)20(28)24-18(12-27)15-7-5-6-13(2)8-15/h5-11,18,22,27H,4,12H2,1-3H3,(H,24,28)(H,23,25,26)/t18-/m1/s1.
What are the key properties of 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide?
4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 395.46 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 70701786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).