1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol

C22H22N4O4 — CID 75964565

IUPAC1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol
SMILESON=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(O)C3)cc12
InChIInChI=1S/C22H22N4O4/c27-16-5-7-25(13-16)8-9-29-17-3-4-21-18(11-17)19(24-28)12-22(30-21)20-10-15-2-1-6-26(15)14-23-20/h1-4,6,10-12,14,16,27-28H,5,7-9,13H2
InChIKeyXRPCELZAPKNQBZ-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol

1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol (PubChem CID 75964565) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol
PubChem CID75964565
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol
SMILESON=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(O)C3)cc12
InChIInChI=1S/C22H22N4O4/c27-16-5-7-25(13-16)8-9-29-17-3-4-21-18(11-17)19(24-28)12-22(30-21)20-10-15-2-1-6-26(15)14-23-20/h1-4,6,10-12,14,16,27-28H,5,7-9,13H2
InChIKeyXRPCELZAPKNQBZ-UHFFFAOYSA-N
XLogP2.48
TPSA95.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
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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Related Compounds

N-[6-(2-pyrrolidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 75964544
N-[6-(2-piperidin-1-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
CID 131732468
(NZ)-N-[6-[2-[4-(dimethylamino)piperidin-1-yl]ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;dihydrochloride
CID 172933010
(NZ)-N-[6-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
CID 172951203
(NZ)-N-[6-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52932589
(NZ)-N-[6-[2-(2-methylpyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52932528
(NZ)-N-[6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52931680
(NZ)-N-[7-(2-morpholin-4-ylethoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine;hydrochloride
CID 172948075
N-[6-(3-pyridin-4-ylpropoxy)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 75964258
6-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-one
CID 123666945
(NZ)-N-[6-(3-methoxypropyl)-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-4-ylidene]hydroxylamine
CID 52932461
N-(5-fluoro-2-pyridinyl)-2-[(4Z)-4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl]oxyacetamide
CID 89115632

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol (CID 75964565) is 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol is ON=c1cc(-c2cc3cccn3cn2)oc2ccc(OCCN3CCC(O)C3)cc12.
What is the InChIKey of 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol?
The InChIKey is XRPCELZAPKNQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-16-5-7-25(13-16)8-9-29-17-3-4-21-18(11-17)19(24-28)12-22(30-21)20-10-15-2-1-6-26(15)14-23-20/h1-4,6,10-12,14,16,27-28H,5,7-9,13H2.
What are the key properties of 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol?
1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol has a molecular weight of 406.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxyimino-2-pyrrolo[1,2-c]pyrimidin-3-ylchromen-6-yl)oxyethyl]pyrrolidin-3-ol is sourced from PubChem (CID 75964565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).