N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine

C8H10F2IN3 — CID 127006742

IUPACN-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine
SMILESCC(Nc1ncc(I)cn1)C(C)(F)F
InChIInChI=1S/C8H10F2IN3/c1-5(8(2,9)10)14-7-12-3-6(11)4-13-7/h3-5H,1-2H3,(H,12,13,14)
InChIKeyNSBYIINOPLRDKV-UHFFFAOYSA-N
MW313.09 g/mol
LogP2.54
Rot. Bonds3

About N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine

N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine (PubChem CID 127006742) has the molecular formula C8H10F2IN3 and a molecular weight of 313.09 g/mol. Its IUPAC name is N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine
PubChem CID127006742
Molecular FormulaC8H10F2IN3
Molecular Weight313.09 g/mol
Exact Mass312.99
IUPAC NameN-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine
SMILESCC(Nc1ncc(I)cn1)C(C)(F)F
InChIInChI=1S/C8H10F2IN3/c1-5(8(2,9)10)14-7-12-3-6(11)4-13-7/h3-5H,1-2H3,(H,12,13,14)
InChIKeyNSBYIINOPLRDKV-UHFFFAOYSA-N
XLogP2.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.09
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine?
The IUPAC name of N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine (CID 127006742) is N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine.
What is the SMILES notation for N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine?
The canonical SMILES for N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine is CC(Nc1ncc(I)cn1)C(C)(F)F.
What is the InChIKey of N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine?
The InChIKey is NSBYIINOPLRDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2IN3/c1-5(8(2,9)10)14-7-12-3-6(11)4-13-7/h3-5H,1-2H3,(H,12,13,14).
What are the key properties of N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine?
N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine has a molecular weight of 313.09 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorobutan-2-yl)-5-iodopyrimidin-2-amine is sourced from PubChem (CID 127006742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).