4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine

C16H22F2N4O — CID 134568951

IUPAC4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1CCc1ccc(C(C)(F)F)o1
InChIInChI=1S/C16H22F2N4O/c1-3-4-9-20-14-11(10-21-15(19)22-14)5-6-12-7-8-13(23-12)16(2,17)18/h7-8,10H,3-6,9H2,1-2H3,(H3,19,20,21,22)
InChIKeyGITKFRHGPKHUOE-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.76
Rot. Bonds8

About 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine

4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine (PubChem CID 134568951) has the molecular formula C16H22F2N4O and a molecular weight of 324.38 g/mol. Its IUPAC name is 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine
PubChem CID134568951
Molecular FormulaC16H22F2N4O
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC Name4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)ncc1CCc1ccc(C(C)(F)F)o1
InChIInChI=1S/C16H22F2N4O/c1-3-4-9-20-14-11(10-21-15(19)22-14)5-6-12-7-8-13(23-12)16(2,17)18/h7-8,10H,3-6,9H2,1-2H3,(H3,19,20,21,22)
InChIKeyGITKFRHGPKHUOE-UHFFFAOYSA-N
XLogP3.76
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.76
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

N-cyclohexyl-1-[5-methyl-3-(5-methylfuran-2-yl)-2-pyridinyl]piperidin-4-amine
CID 118264075
5-(2-Furanylmethyl)-2,4-pyrimidinediamine
CID 13058921
[4-Amino-2-(3-aminopropylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 21070539
[4-Amino-2-(4-aminobutylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 21070548
[4-Amino-2-(pyrrolidin-3-ylamino)pyrimidin-5-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 21070643
2-chloro-N4-[(2,5-dimethyl-3-furyl)methyl]-5-fluoro-4-pyrimidineamine
CID 22061093
5-[Fluoro-(4-methylphenyl)-(5-phenylfuran-2-yl)methyl]pyrimidine
CID 54216271
5-[[2,4-Difluoro-3-(5-phenylfuran-2-yl)phenyl]-fluoromethyl]pyrimidine
CID 54342193
5-[Fluoro-(4-fluorophenyl)-(5-phenylfuran-2-yl)methyl]pyrimidine
CID 54426643
5-[Fluoro-[2-(5-phenylfuran-2-yl)phenyl]methyl]pyrimidine
CID 54563065
5-[Fluoro-phenyl-(5-phenylfuran-2-yl)methyl]pyrimidine
CID 57161989
5-[(2,4-Difluorophenyl)-(5-phenylfuran-2-yl)methyl]pyrimidine
CID 57299361

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine (CID 134568951) is 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine is CCCCNc1nc(N)ncc1CCc1ccc(C(C)(F)F)o1.
What is the InChIKey of 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine?
The InChIKey is GITKFRHGPKHUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4O/c1-3-4-9-20-14-11(10-21-15(19)22-14)5-6-12-7-8-13(23-12)16(2,17)18/h7-8,10H,3-6,9H2,1-2H3,(H3,19,20,21,22).
What are the key properties of 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine?
4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine has a molecular weight of 324.38 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[2-[5-(1,1-difluoroethyl)furan-2-yl]ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134568951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).