4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine

C18H27N5 — CID 112887748

IUPAC4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1ccnc(NCCCN(C)C)n1
InChIInChI=1S/C18H27N5/c1-4-23(15-16-9-6-5-7-10-16)17-11-13-20-18(21-17)19-12-8-14-22(2)3/h5-7,9-11,13H,4,8,12,14-15H2,1-3H3,(H,19,20,21)
InChIKeyYLDSOQFUQQTQDB-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.87
Rot. Bonds9

About 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine

4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine (PubChem CID 112887748) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine
PubChem CID112887748
Molecular FormulaC18H27N5
Molecular Weight313.45 g/mol
Exact Mass313.23
IUPAC Name4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1ccnc(NCCCN(C)C)n1
InChIInChI=1S/C18H27N5/c1-4-23(15-16-9-6-5-7-10-16)17-11-13-20-18(21-17)19-12-8-14-22(2)3/h5-7,9-11,13H,4,8,12,14-15H2,1-3H3,(H,19,20,21)
InChIKeyYLDSOQFUQQTQDB-UHFFFAOYSA-N
XLogP2.87
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-[3-(dimethylamino)propyl]-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112887794
4-N-benzyl-2-N-cyclopentyl-4-N-ethylpyrimidine-2,4-diamine
CID 112884331
4-N-benzyl-4-N-ethyl-2-N-(2-fluorophenyl)pyrimidine-2,4-diamine
CID 112892945
N-benzyl-2-[3-(dimethylamino)propylamino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 109301738
2-N-[3-[benzyl(methyl)amino]propyl]pyrimidine-2,4-diamine
CID 116795430
4-N-benzyl-2-N-(2,5-dimethoxyphenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892967
3-[ethyl-[2-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 113469264
2-N-[3-(dimethylamino)propyl]-4-N,4-N-diethyl-6-phenylpyrimidine-2,4-diamine
CID 112936187
4-N-benzyl-2-N-(3,4-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112892999
N-(4-methoxypyrimidin-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 112683349
4-N-benzyl-2-N-(2,3-dichlorophenyl)-4-N-ethylpyrimidine-2,4-diamine
CID 112893004
6-N-[3-(dimethylamino)propyl]-2-N,4-N-bis(2-phenylethyl)-1,3,5-triazine-2,4,6-triamine
CID 56647766

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine (CID 112887748) is 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1ccnc(NCCCN(C)C)n1.
What is the InChIKey of 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine?
The InChIKey is YLDSOQFUQQTQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-4-23(15-16-9-6-5-7-10-16)17-11-13-20-18(21-17)19-12-8-14-22(2)3/h5-7,9-11,13H,4,8,12,14-15H2,1-3H3,(H,19,20,21).
What are the key properties of 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine has a molecular weight of 313.45 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[3-(dimethylamino)propyl]-4-N-ethylpyrimidine-2,4-diamine is sourced from PubChem (CID 112887748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).