4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

C20H21N5O3 — CID 91899294

IUPAC4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIInChI=1S/C20H21N5O3/c1-12-9-22-20(23-13(2)27)25-18(12)15-8-16(21-10-15)19(28)24-17(11-26)14-6-4-3-5-7-14/h3-10,17,21,26H,11H2,1-2H3,(H,24,28)(H,22,23,25,27)/t17-/m1/s1
InChIKeyNSOKJEYEALIOHA-QGZVFWFLSA-N
MW379.42 g/mol
LogP2.20
Rot. Bonds6

About 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide

4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (PubChem CID 91899294) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
PubChem CID91899294
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1
InChIInChI=1S/C20H21N5O3/c1-12-9-22-20(23-13(2)27)25-18(12)15-8-16(21-10-15)19(28)24-17(11-26)14-6-4-3-5-7-14/h3-10,17,21,26H,11H2,1-2H3,(H,24,28)(H,22,23,25,27)/t17-/m1/s1
InChIKeyNSOKJEYEALIOHA-QGZVFWFLSA-N
XLogP2.20
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide (CID 91899294) is 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is CC(=O)Nc1ncc(C)c(-c2c[nH]c(C(=O)N[C@H](CO)c3ccccc3)c2)n1.
What is the InChIKey of 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is NSOKJEYEALIOHA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-9-22-20(23-13(2)27)25-18(12)15-8-16(21-10-15)19(28)24-17(11-26)14-6-4-3-5-7-14/h3-10,17,21,26H,11H2,1-2H3,(H,24,28)(H,22,23,25,27)/t17-/m1/s1.
What are the key properties of 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide?
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 91899294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).