2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

C19H26FN5O — CID 137343580

IUPAC2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCC2CN(Cc3ccccc3)CCCO2)ncc1F
InChIInChI=1S/C19H26FN5O/c1-24(2)18-17(20)12-22-19(23-18)21-11-16-14-25(9-6-10-26-16)13-15-7-4-3-5-8-15/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3,(H,21,22,23)
InChIKeyXEOGISUWGHVWCF-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.38
Rot. Bonds6

About 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine

2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (PubChem CID 137343580) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
PubChem CID137343580
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine
SMILESCN(C)c1nc(NCC2CN(Cc3ccccc3)CCCO2)ncc1F
InChIInChI=1S/C19H26FN5O/c1-24(2)18-17(20)12-22-19(23-18)21-11-16-14-25(9-6-10-26-16)13-15-7-4-3-5-8-15/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3,(H,21,22,23)
InChIKeyXEOGISUWGHVWCF-UHFFFAOYSA-N
XLogP2.38
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine with MolForge

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Related Compounds

N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]methanesulfonamide
CID 124623968
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-2-cyclopropyl-6-methylpyrimidin-4-amine
CID 126786636
N-[[(2R)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-fluoropyridine-4-carboxamide
CID 124742373
[6-[(4-benzyl-1,4-oxazepan-2-yl)methylamino]pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 135117721
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(methylcarbamoylamino)acetamide
CID 124623954
1-(4-benzylmorpholin-2-yl)-N-iodomethanamine
CID 163437962
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride
CID 160952967
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-cyclopropylacetamide
CID 129479095
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 131900860
(4-benzylmorpholin-2-yl)methylcarbamic acid
CID 21104645
N-[[(2S)-4-benzylmorpholin-2-yl]methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 7831341
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 129402077

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine (CID 137343580) is 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is CN(C)c1nc(NCC2CN(Cc3ccccc3)CCCO2)ncc1F.
What is the InChIKey of 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is XEOGISUWGHVWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-24(2)18-17(20)12-22-19(23-18)21-11-16-14-25(9-6-10-26-16)13-15-7-4-3-5-8-15/h3-5,7-8,12,16H,6,9-11,13-14H2,1-2H3,(H,21,22,23).
What are the key properties of 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine?
2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 359.45 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-5-fluoro-4-N,4-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 137343580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).