(NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine

C22H22N4O4 — CID 87305070

IUPAC(NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
SMILESO/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCOCC3)cc12
InChIInChI=1S/C22H22N4O4/c27-24-19-14-22(20-12-16-2-1-5-26(16)15-23-20)30-21-4-3-17(13-18(19)21)29-11-8-25-6-9-28-10-7-25/h1-5,12-15,27H,6-11H2/b24-19+
InChIKeyFOTXLRCLGYIXPQ-LYBHJNIJSA-N
MW406.44 g/mol
LogP2.75
Rot. Bonds5

About (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine

(NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine (PubChem CID 87305070) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
PubChem CID87305070
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name(NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
SMILESO/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCOCC3)cc12
InChIInChI=1S/C22H22N4O4/c27-24-19-14-22(20-12-16-2-1-5-26(16)15-23-20)30-21-4-3-17(13-18(19)21)29-11-8-25-6-9-28-10-7-25/h1-5,12-15,27H,6-11H2/b24-19+
InChIKeyFOTXLRCLGYIXPQ-LYBHJNIJSA-N
XLogP2.75
TPSA84.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine (CID 87305070) is (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine is O/N=c1\cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCOCC3)cc12.
What is the InChIKey of (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine?
The InChIKey is FOTXLRCLGYIXPQ-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-24-19-14-22(20-12-16-2-1-5-26(16)15-23-20)30-21-4-3-17(13-18(19)21)29-11-8-25-6-9-28-10-7-25/h1-5,12-15,27H,6-11H2/b24-19+.
What are the key properties of (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine?
(NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine has a molecular weight of 406.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[6-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine is sourced from PubChem (CID 87305070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).