2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine

C20H21FN4 — CID 112891362

IUPAC2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1nccc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C20H21FN4/c1-2-25(15-17-6-4-3-5-7-17)20-22-13-12-19(24-20)23-14-16-8-10-18(21)11-9-16/h3-13H,2,14-15H2,1H3,(H,22,23,24)
InChIKeyAYEAZXAVGDSBAK-UHFFFAOYSA-N
MW336.41 g/mol
LogP4.25
Rot. Bonds7

About 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine

2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 112891362) has the molecular formula C20H21FN4 and a molecular weight of 336.41 g/mol. Its IUPAC name is 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID112891362
Molecular FormulaC20H21FN4
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Name2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
SMILESCCN(Cc1ccccc1)c1nccc(NCc2ccc(F)cc2)n1
InChIInChI=1S/C20H21FN4/c1-2-25(15-17-6-4-3-5-7-17)20-22-13-12-19(24-20)23-14-16-8-10-18(21)11-9-16/h3-13H,2,14-15H2,1H3,(H,22,23,24)
InChIKeyAYEAZXAVGDSBAK-UHFFFAOYSA-N
XLogP4.25
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-benzyl-3-N-ethyl-5-N-[(4-fluorophenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949867
2-N-benzyl-2-N-ethyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112889696
4-N-benzyl-4-N-ethyl-6-N-[(4-fluorophenyl)methyl]pyrimidine-4,6-diamine
CID 112859705
2-N-benzyl-4-N-butyl-2-N-ethylpyrimidine-2,4-diamine
CID 112882826
2-N,2-N-diethyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112890009
2-N-benzyl-4-N-cyclopropyl-2-N-ethylpyrimidine-2,4-diamine
CID 112882242
4-N-[(4-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891413
2-N-benzyl-2-N-ethyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112893092
2-N-tert-butyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891399
5-N-[(4-fluorophenyl)methyl]-3-N-methyl-3-N-phenyl-1,2,4-triazine-3,5-diamine
CID 112949922
4-N-butyl-2-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112882820
4-N-benzyl-2-N-methyl-2-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 112889417

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine (CID 112891362) is 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is CCN(Cc1ccccc1)c1nccc(NCc2ccc(F)cc2)n1.
What is the InChIKey of 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is AYEAZXAVGDSBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4/c1-2-25(15-17-6-4-3-5-7-17)20-22-13-12-19(24-20)23-14-16-8-10-18(21)11-9-16/h3-13H,2,14-15H2,1H3,(H,22,23,24).
What are the key properties of 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine?
2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 336.41 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-ethyl-4-N-[(4-fluorophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 112891362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).