[(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol

C5H7ClFN5O2 — CID 57139163

IUPAC[(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol
SMILESNc1nc(Cl)c(N)c(NC(O)(O)F)n1
InChIInChI=1S/C5H7ClFN5O2/c6-2-1(8)3(11-4(9)10-2)12-5(7,13)14/h13-14H,8H2,(H3,9,10,11,12)
InChIKeyZUPAFAKNOQYEFJ-UHFFFAOYSA-N
MW223.59 g/mol
LogP-0.73
Rot. Bonds2

About [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol

[(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol (PubChem CID 57139163) has the molecular formula C5H7ClFN5O2 and a molecular weight of 223.59 g/mol. Its IUPAC name is [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol.

Molecular Properties

Compound Name[(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol
PubChem CID57139163
Molecular FormulaC5H7ClFN5O2
Molecular Weight223.59 g/mol
Exact Mass223.03
IUPAC Name[(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol
SMILESNc1nc(Cl)c(N)c(NC(O)(O)F)n1
InChIInChI=1S/C5H7ClFN5O2/c6-2-1(8)3(11-4(9)10-2)12-5(7,13)14/h13-14H,8H2,(H3,9,10,11,12)
InChIKeyZUPAFAKNOQYEFJ-UHFFFAOYSA-N
XLogP-0.73
TPSA130.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.59
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol?
The IUPAC name of [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol (CID 57139163) is [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol.
What is the SMILES notation for [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol?
The canonical SMILES for [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol is Nc1nc(Cl)c(N)c(NC(O)(O)F)n1.
What is the InChIKey of [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol?
The InChIKey is ZUPAFAKNOQYEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClFN5O2/c6-2-1(8)3(11-4(9)10-2)12-5(7,13)14/h13-14H,8H2,(H3,9,10,11,12).
What are the key properties of [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol?
[(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol has a molecular weight of 223.59 g/mol, XLogP of -0.73, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-diamino-6-chloropyrimidin-4-yl)amino]-fluoromethanediol is sourced from PubChem (CID 57139163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).