2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid

C20H21N5O3 — CID 22713666

IUPAC2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
SMILESCCNc1ncc(C)c(-c2c[nH]c(C(=O)NC(C(=O)O)c3ccccc3)c2)n1
InChIInChI=1S/C20H21N5O3/c1-3-21-20-23-10-12(2)16(25-20)14-9-15(22-11-14)18(26)24-17(19(27)28)13-7-5-4-6-8-13/h4-11,17,22H,3H2,1-2H3,(H,24,26)(H,27,28)(H,21,23,25)
InChIKeyZVZSOMKCJKSOJZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.77
Rot. Bonds7

About 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid

2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid (PubChem CID 22713666) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
PubChem CID22713666
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid
SMILESCCNc1ncc(C)c(-c2c[nH]c(C(=O)NC(C(=O)O)c3ccccc3)c2)n1
InChIInChI=1S/C20H21N5O3/c1-3-21-20-23-10-12(2)16(25-20)14-9-15(22-11-14)18(26)24-17(19(27)28)13-7-5-4-6-8-13/h4-11,17,22H,3H2,1-2H3,(H,24,26)(H,27,28)(H,21,23,25)
InChIKeyZVZSOMKCJKSOJZ-UHFFFAOYSA-N
XLogP2.77
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
CID 69429380
4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxylic acid
CID 22713585
4-[5-ethyl-2-(ethylamino)pyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899239
N-(2-hydroxy-1-phenylethyl)-4-[2-(2-hydroxypropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90825766
4-(2-acetamido-5-methylpyrimidin-4-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 91899294
4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-N-(2-hydroxy-1-phenylethyl)-1H-pyrrole-2-carboxamide
CID 20729544
(3S)-3-[[4-[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 142663427
[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrol-2-yl] N-(1,3-dihydroxy-1-phenylpropan-2-yl)carbamate
CID 118221939
N-(2-hydroxy-1-phenylethyl)-4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 90771343
N-[(3,4-difluorophenyl)methyl]-4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carboxamide
CID 91899224
4-[2-[[(1S,2R)-2-(hydroxymethyl)cyclopropyl]amino]-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 70701723
4-[2-(ethoxyamino)-5-methylpyrimidin-4-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-1H-pyrrole-2-carboxamide
CID 70701786

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid (CID 22713666) is 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid is CCNc1ncc(C)c(-c2c[nH]c(C(=O)NC(C(=O)O)c3ccccc3)c2)n1.
What is the InChIKey of 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is ZVZSOMKCJKSOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-3-21-20-23-10-12(2)16(25-20)14-9-15(22-11-14)18(26)24-17(19(27)28)13-7-5-4-6-8-13/h4-11,17,22H,3H2,1-2H3,(H,24,26)(H,27,28)(H,21,23,25).
What are the key properties of 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid?
2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 379.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 22713666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).