2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine

C22H27N5 — CID 112900118

IUPAC2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)N(Cc1ccccc1)c1nccc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C22H27N5/c1-17(2)27(16-18-8-6-5-7-9-18)22-23-15-14-21(25-22)24-19-10-12-20(13-11-19)26(3)4/h5-15,17H,16H2,1-4H3,(H,23,24,25)
InChIKeyUBFWDGFLNQQBCD-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.70
Rot. Bonds7

About 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine

2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine (PubChem CID 112900118) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
PubChem CID112900118
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine
SMILESCC(C)N(Cc1ccccc1)c1nccc(Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C22H27N5/c1-17(2)27(16-18-8-6-5-7-9-18)22-23-15-14-21(25-22)24-19-10-12-20(13-11-19)26(3)4/h5-15,17H,16H2,1-4H3,(H,23,24,25)
InChIKeyUBFWDGFLNQQBCD-UHFFFAOYSA-N
XLogP4.70
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoate
CID 112900117
2-N-benzyl-4-N-(2-chlorophenyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900090
3-[[2-[benzyl(propan-2-yl)amino]pyrimidin-4-yl]amino]benzoic acid
CID 113193722
2-N-benzyl-4-N-(2-phenylethyl)-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112893961
4-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109217263
4-N-benzyl-2-N-phenyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900009
2-N-benzyl-4-N-(3,5-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112891064
2-N,4-N-dibenzyl-2-N-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112891002
2-N-benzyl-4-N-butyl-4-N-methyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112900078
N-(4-acetylphenyl)-2-[benzyl(propan-2-yl)amino]pyrimidine-4-carboxamide
CID 109311664
4-N-(4-ethoxyphenyl)-2-N-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112902126
6-[benzyl(propan-2-yl)amino]-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109354130

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine (CID 112900118) is 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine is CC(C)N(Cc1ccccc1)c1nccc(Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine?
The InChIKey is UBFWDGFLNQQBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-17(2)27(16-18-8-6-5-7-9-18)22-23-15-14-21(25-22)24-19-10-12-20(13-11-19)26(3)4/h5-15,17H,16H2,1-4H3,(H,23,24,25).
What are the key properties of 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine?
2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine has a molecular weight of 361.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4-N-[4-(dimethylamino)phenyl]-2-N-propan-2-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 112900118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).