4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide

C23H23N7O2 — CID 66841654

IUPAC4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2cccc(NC(=O)N3CC=CC3)c2)nc1NCc1ccccc1
InChIInChI=1S/C23H23N7O2/c24-20(31)19-15-26-22(29-21(19)25-14-16-7-2-1-3-8-16)27-17-9-6-10-18(13-17)28-23(32)30-11-4-5-12-30/h1-10,13,15H,11-12,14H2,(H2,24,31)(H,28,32)(H2,25,26,27,29)
InChIKeyIHMDKDGPQJOYAB-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.33
Rot. Bonds7

About 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide

4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 66841654) has the molecular formula C23H23N7O2 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide
PubChem CID66841654
Molecular FormulaC23H23N7O2
Molecular Weight429.48 g/mol
Exact Mass429.19
IUPAC Name4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide
SMILESNC(=O)c1cnc(Nc2cccc(NC(=O)N3CC=CC3)c2)nc1NCc1ccccc1
InChIInChI=1S/C23H23N7O2/c24-20(31)19-15-26-22(29-21(19)25-14-16-7-2-1-3-8-16)27-17-9-6-10-18(13-17)28-23(32)30-11-4-5-12-30/h1-10,13,15H,11-12,14H2,(H2,24,31)(H,28,32)(H2,25,26,27,29)
InChIKeyIHMDKDGPQJOYAB-UHFFFAOYSA-N
XLogP3.33
TPSA125.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(benzylamino)-2-[3-(carbamoylamino)anilino]pyrimidine-5-carboxamide
CID 58098627
4-(benzylamino)-2-[3-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]anilino]pyrimidine-5-carboxamide
CID 58098906
4-(benzylamino)-2-[3-[[2-[methyl(propyl)amino]acetyl]amino]anilino]pyrimidine-5-carboxamide
CID 70832993
4-[(4-fluorophenyl)methylamino]-2-[3-[(2-methoxyacetyl)amino]anilino]pyrimidine-5-carboxamide
CID 58098804
4-(benzylamino)-2-[4-(2-hydroxyethyl)anilino]pyrimidine-5-carboxamide
CID 44561384
2-[3-(2-methoxypropanoylamino)anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 91053236
2-[3-[[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]amino]anilino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 68757613
2-(3-acetamidoanilino)-4-[[(2S)-2-phenylpropyl]amino]pyrimidine-5-carboxamide
CID 66841229
CID 89198415
CID 89198415
4-(N-methylanilino)-2-[3-(pyrrolidine-1-carbonylamino)anilino]pyrimidine-5-carboxamide
CID 68794445
CID 89198527
CID 89198527
4-anilino-2-(3-methylanilino)pyrimidine-5-carboxamide
CID 66576719

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide (CID 66841654) is 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide is NC(=O)c1cnc(Nc2cccc(NC(=O)N3CC=CC3)c2)nc1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide?
The InChIKey is IHMDKDGPQJOYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2/c24-20(31)19-15-26-22(29-21(19)25-14-16-7-2-1-3-8-16)27-17-9-6-10-18(13-17)28-23(32)30-11-4-5-12-30/h1-10,13,15H,11-12,14H2,(H2,24,31)(H,28,32)(H2,25,26,27,29).
What are the key properties of 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide?
4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2-[3-(2,5-dihydropyrrole-1-carbonylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 66841654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).