(NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine

C14H15ClN4O2 — CID 155528566

IUPAC(NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine
SMILESCOc1ccccc1CCNc1ncnc(Cl)c1/C=N/O
InChIInChI=1S/C14H15ClN4O2/c1-21-12-5-3-2-4-10(12)6-7-16-14-11(8-19-20)13(15)17-9-18-14/h2-5,8-9,20H,6-7H2,1H3,(H,16,17,18)/b19-8+
InChIKeyXDVAOAGLRJVOJS-UFWORHAWSA-N
MW306.75 g/mol
LogP2.60
Rot. Bonds6

About (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine

(NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine (PubChem CID 155528566) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine
PubChem CID155528566
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name(NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine
SMILESCOc1ccccc1CCNc1ncnc(Cl)c1/C=N/O
InChIInChI=1S/C14H15ClN4O2/c1-21-12-5-3-2-4-10(12)6-7-16-14-11(8-19-20)13(15)17-9-18-14/h2-5,8-9,20H,6-7H2,1H3,(H,16,17,18)/b19-8+
InChIKeyXDVAOAGLRJVOJS-UFWORHAWSA-N
XLogP2.60
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.60
H-Bond Donors ≤ 52
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-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine (CID 155528566) is (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine is COc1ccccc1CCNc1ncnc(Cl)c1/C=N/O.
What is the InChIKey of (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine?
The InChIKey is XDVAOAGLRJVOJS-UFWORHAWSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-21-12-5-3-2-4-10(12)6-7-16-14-11(8-19-20)13(15)17-9-18-14/h2-5,8-9,20H,6-7H2,1H3,(H,16,17,18)/b19-8+.
What are the key properties of (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine?
(NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine has a molecular weight of 306.75 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[4-chloro-6-[2-(2-methoxyphenyl)ethylamino]pyrimidin-5-yl]methylidene]hydroxylamine is sourced from PubChem (CID 155528566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).