1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea

C22H28N8O — CID 166222738

IUPAC1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
SMILESCNc1cc(N2CCCC2CNC(=O)N(C)Cc2ncc(-c3ccccc3)[nH]2)ncn1
InChIInChI=1S/C22H28N8O/c1-23-19-11-21(27-15-26-19)30-10-6-9-17(30)12-25-22(31)29(2)14-20-24-13-18(28-20)16-7-4-3-5-8-16/h3-5,7-8,11,13,15,17H,6,9-10,12,14H2,1-2H3,(H,24,28)(H,25,31)(H,23,26,27)
InChIKeyKQQISIXFORVVKE-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.72
Rot. Bonds7

About 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea

1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea (PubChem CID 166222738) has the molecular formula C22H28N8O and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
PubChem CID166222738
Molecular FormulaC22H28N8O
Molecular Weight420.52 g/mol
Exact Mass420.24
IUPAC Name1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea
SMILESCNc1cc(N2CCCC2CNC(=O)N(C)Cc2ncc(-c3ccccc3)[nH]2)ncn1
InChIInChI=1S/C22H28N8O/c1-23-19-11-21(27-15-26-19)30-10-6-9-17(30)12-25-22(31)29(2)14-20-24-13-18(28-20)16-7-4-3-5-8-16/h3-5,7-8,11,13,15,17H,6,9-10,12,14H2,1-2H3,(H,24,28)(H,25,31)(H,23,26,27)
InChIKeyKQQISIXFORVVKE-UHFFFAOYSA-N
XLogP2.72
TPSA102.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea 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 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea (CID 166222738) is 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea is CNc1cc(N2CCCC2CNC(=O)N(C)Cc2ncc(-c3ccccc3)[nH]2)ncn1.
What is the InChIKey of 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
The InChIKey is KQQISIXFORVVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O/c1-23-19-11-21(27-15-26-19)30-10-6-9-17(30)12-25-22(31)29(2)14-20-24-13-18(28-20)16-7-4-3-5-8-16/h3-5,7-8,11,13,15,17H,6,9-10,12,14H2,1-2H3,(H,24,28)(H,25,31)(H,23,26,27).
What are the key properties of 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea?
1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea has a molecular weight of 420.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methyl]-1-[(5-phenyl-1H-imidazol-2-yl)methyl]urea is sourced from PubChem (CID 166222738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).