(NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine

C14H12FN5O2 — CID 23646066

IUPAC(NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/O)ccc2[nH]1
InChIInChI=1S/C14H12FN5O2/c1-7-4-8-10(20-7)2-3-11(12(8)15)22-14-9(5-19-21)13(16)17-6-18-14/h2-6,20-21H,1H3,(H2,16,17,18)/b19-5+
InChIKeySIALLQRYFKSGBD-PTXOJBNSSA-N
MW301.28 g/mol
LogP2.59
Rot. Bonds3

About (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine

(NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine (PubChem CID 23646066) has the molecular formula C14H12FN5O2 and a molecular weight of 301.28 g/mol. Its IUPAC name is (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine
PubChem CID23646066
Molecular FormulaC14H12FN5O2
Molecular Weight301.28 g/mol
Exact Mass301.10
IUPAC Name(NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/O)ccc2[nH]1
InChIInChI=1S/C14H12FN5O2/c1-7-4-8-10(20-7)2-3-11(12(8)15)22-14-9(5-19-21)13(16)17-6-18-14/h2-6,20-21H,1H3,(H2,16,17,18)/b19-5+
InChIKeySIALLQRYFKSGBD-PTXOJBNSSA-N
XLogP2.59
TPSA109.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.28
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine (CID 23646066) is (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/O)ccc2[nH]1.
What is the InChIKey of (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine?
The InChIKey is SIALLQRYFKSGBD-PTXOJBNSSA-N. The full InChI is InChI=1S/C14H12FN5O2/c1-7-4-8-10(20-7)2-3-11(12(8)15)22-14-9(5-19-21)13(16)17-6-18-14/h2-6,20-21H,1H3,(H2,16,17,18)/b19-5+.
What are the key properties of (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine?
(NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine has a molecular weight of 301.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-amino-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 23646066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).