2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide

C21H30N4O — CID 139628751

IUPAC2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide
SMILESCC1N=c2ccccc2=CN1CCCNC(=O)C1=CC(C)(C)NC1(C)C
InChIInChI=1S/C21H30N4O/c1-15-23-18-10-7-6-9-16(18)14-25(15)12-8-11-22-19(26)17-13-20(2,3)24-21(17,4)5/h6-7,9-10,13-15,24H,8,11-12H2,1-5H3,(H,22,26)
InChIKeyNGISYAZSTPPHCQ-UHFFFAOYSA-N
MW354.50 g/mol
LogP1.30
Rot. Bonds5

About 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide

2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide (PubChem CID 139628751) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide
PubChem CID139628751
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide
SMILESCC1N=c2ccccc2=CN1CCCNC(=O)C1=CC(C)(C)NC1(C)C
InChIInChI=1S/C21H30N4O/c1-15-23-18-10-7-6-9-16(18)14-25(15)12-8-11-22-19(26)17-13-20(2,3)24-21(17,4)5/h6-7,9-10,13-15,24H,8,11-12H2,1-5H3,(H,22,26)
InChIKeyNGISYAZSTPPHCQ-UHFFFAOYSA-N
XLogP1.30
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide (CID 139628751) is 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide is CC1N=c2ccccc2=CN1CCCNC(=O)C1=CC(C)(C)NC1(C)C.
What is the InChIKey of 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide?
The InChIKey is NGISYAZSTPPHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-15-23-18-10-7-6-9-16(18)14-25(15)12-8-11-22-19(26)17-13-20(2,3)24-21(17,4)5/h6-7,9-10,13-15,24H,8,11-12H2,1-5H3,(H,22,26).
What are the key properties of 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide?
2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetramethyl-N-[3-(2-methyl-2H-quinazolin-3-yl)propyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 139628751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).