4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one

C8H11F2IN4O — CID 136728231

IUPAC4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESNCCN(CC(F)F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11F2IN4O/c9-5(10)3-15(2-1-12)7-6(11)8(16)14-4-13-7/h4-5H,1-3,12H2,(H,13,14,16)
InChIKeyIAACVNPHEGJUPB-UHFFFAOYSA-N
MW344.10 g/mol
LogP0.40
Rot. Bonds5

About 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136728231) has the molecular formula C8H11F2IN4O and a molecular weight of 344.10 g/mol. Its IUPAC name is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136728231
Molecular FormulaC8H11F2IN4O
Molecular Weight344.10 g/mol
Exact Mass343.99
IUPAC Name4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESNCCN(CC(F)F)c1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11F2IN4O/c9-5(10)3-15(2-1-12)7-6(11)8(16)14-4-13-7/h4-5H,1-3,12H2,(H,13,14,16)
InChIKeyIAACVNPHEGJUPB-UHFFFAOYSA-N
XLogP0.40
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Iodo-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 66310371
5-Iodo-6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
CID 66341579
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728226
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136728228
4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728230
5-amino-4-[2-aminoethyl(2,2-difluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728232
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136728233
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136728237
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136728238
4-[2-aminoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136728239
4-[2-bromoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737821
4-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737829

Frequently Asked Questions

What is the IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136728231) is 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is NCCN(CC(F)F)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IAACVNPHEGJUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2IN4O/c9-5(10)3-15(2-1-12)7-6(11)8(16)14-4-13-7/h4-5H,1-3,12H2,(H,13,14,16).
What are the key properties of 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 344.10 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-aminoethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136728231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).