2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine

C16H21F2N5 — CID 90698809

IUPAC2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine
SMILESCN(C)CCCCNc1ccnc(Nc2cccc(F)c2F)n1
InChIInChI=1S/C16H21F2N5/c1-23(2)11-4-3-9-19-14-8-10-20-16(22-14)21-13-7-5-6-12(17)15(13)18/h5-8,10H,3-4,9,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyNCEJVBRWSNIYHC-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.25
Rot. Bonds8

About 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine

2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine (PubChem CID 90698809) has the molecular formula C16H21F2N5 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine
PubChem CID90698809
Molecular FormulaC16H21F2N5
Molecular Weight321.38 g/mol
Exact Mass321.18
IUPAC Name2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine
SMILESCN(C)CCCCNc1ccnc(Nc2cccc(F)c2F)n1
InChIInChI=1S/C16H21F2N5/c1-23(2)11-4-3-9-19-14-8-10-20-16(22-14)21-13-7-5-6-12(17)15(13)18/h5-8,10H,3-4,9,11H2,1-2H3,(H2,19,20,21,22)
InChIKeyNCEJVBRWSNIYHC-UHFFFAOYSA-N
XLogP3.25
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
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-(2,5-dichlorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine
CID 91447813
4-N-(2,6-difluorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887902
4-N-[3-(dimethylamino)propyl]-2-N-(2-propan-2-ylphenyl)pyrimidine-2,4-diamine
CID 112887659
N-(2-hydrazinylpyrimidin-4-yl)-N',N'-dimethylbutane-1,4-diamine
CID 80908527
4-N-[3-(dimethylamino)propyl]-2-N-(2,5-dimethylphenyl)pyrimidine-2,4-diamine
CID 23652592
4-N-[3-(dimethylamino)propyl]-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 91504160
4-N-[3-(dimethylamino)propyl]-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 23634363
4-N-[3-(dimethylamino)propyl]-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 23653485
2-N-(2,5-dimethoxyphenyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887682
4-N-[3-(dimethylamino)propyl]-2-N-(4-ethylphenyl)pyrimidine-2,4-diamine
CID 112887656
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887704
4-N-(2,4-difluorophenyl)-2-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 112887881

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine (CID 90698809) is 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine is CN(C)CCCCNc1ccnc(Nc2cccc(F)c2F)n1.
What is the InChIKey of 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine?
The InChIKey is NCEJVBRWSNIYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N5/c1-23(2)11-4-3-9-19-14-8-10-20-16(22-14)21-13-7-5-6-12(17)15(13)18/h5-8,10H,3-4,9,11H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine?
2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine has a molecular weight of 321.38 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-difluorophenyl)-4-N-[4-(dimethylamino)butyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90698809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).