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

C21H23N5O3 — CID 69429380

IUPACmethyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
SMILESCCNc1ncc(C)c(-c2c[nH]c(C(=O)NC(C(=O)OC)c3ccccc3)c2)n1
InChIInChI=1S/C21H23N5O3/c1-4-22-21-24-11-13(2)17(26-21)15-10-16(23-12-15)19(27)25-18(20(28)29-3)14-8-6-5-7-9-14/h5-12,18,23H,4H2,1-3H3,(H,25,27)(H,22,24,26)
InChIKeyUPWRHUBPDVPZDS-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.86
Rot. Bonds7

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

methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate (PubChem CID 69429380) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
PubChem CID69429380
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Namemethyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate
SMILESCCNc1ncc(C)c(-c2c[nH]c(C(=O)NC(C(=O)OC)c3ccccc3)c2)n1
InChIInChI=1S/C21H23N5O3/c1-4-22-21-24-11-13(2)17(26-21)15-10-16(23-12-15)19(27)25-18(20(28)29-3)14-8-6-5-7-9-14/h5-12,18,23H,4H2,1-3H3,(H,25,27)(H,22,24,26)
InChIKeyUPWRHUBPDVPZDS-UHFFFAOYSA-N
XLogP2.86
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate (CID 69429380) is methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate is CCNc1ncc(C)c(-c2c[nH]c(C(=O)NC(C(=O)OC)c3ccccc3)c2)n1.
What is the InChIKey of methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate?
The InChIKey is UPWRHUBPDVPZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-4-22-21-24-11-13(2)17(26-21)15-10-16(23-12-15)19(27)25-18(20(28)29-3)14-8-6-5-7-9-14/h5-12,18,23H,4H2,1-3H3,(H,25,27)(H,22,24,26).
What are the key properties of methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate?
methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate has a molecular weight of 393.45 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(ethylamino)-5-methylpyrimidin-4-yl]-1H-pyrrole-2-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 69429380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).