2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

C20H28N6O2 — CID 123139236

IUPAC2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESC=C(C=CC)C1(C)CCN(c2nc(NC3CCNC3=O)cc(C(N)=O)n2)CC1
InChIInChI=1S/C20H28N6O2/c1-4-5-13(2)20(3)7-10-26(11-8-20)19-24-15(17(21)27)12-16(25-19)23-14-6-9-22-18(14)28/h4-5,12,14H,2,6-11H2,1,3H3,(H2,21,27)(H,22,28)(H,23,24,25)
InChIKeyQUHFWVRSFMDHGM-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.61
Rot. Bonds6

About 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide

2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (PubChem CID 123139236) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
PubChem CID123139236
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide
SMILESC=C(C=CC)C1(C)CCN(c2nc(NC3CCNC3=O)cc(C(N)=O)n2)CC1
InChIInChI=1S/C20H28N6O2/c1-4-5-13(2)20(3)7-10-26(11-8-20)19-24-15(17(21)27)12-16(25-19)23-14-6-9-22-18(14)28/h4-5,12,14H,2,6-11H2,1,3H3,(H2,21,27)(H,22,28)(H,23,24,25)
InChIKeyQUHFWVRSFMDHGM-UHFFFAOYSA-N
XLogP1.61
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide 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 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The IUPAC name of 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide (CID 123139236) is 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is C=C(C=CC)C1(C)CCN(c2nc(NC3CCNC3=O)cc(C(N)=O)n2)CC1.
What is the InChIKey of 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
The InChIKey is QUHFWVRSFMDHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-4-5-13(2)20(3)7-10-26(11-8-20)19-24-15(17(21)27)12-16(25-19)23-14-6-9-22-18(14)28/h4-5,12,14H,2,6-11H2,1,3H3,(H2,21,27)(H,22,28)(H,23,24,25).
What are the key properties of 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide?
2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-4-penta-1,3-dien-2-ylpiperidin-1-yl)-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 123139236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).