6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide

C18H14Br2N4O3 — CID 90545007

IUPAC6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide
SMILESO=C(Nc1cc(N2CCCC2)ncn1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C18H14Br2N4O3/c19-11-5-10-6-12(18(26)27-16(10)13(20)7-11)17(25)23-14-8-15(22-9-21-14)24-3-1-2-4-24/h5-9H,1-4H2,(H,21,22,23,25)
InChIKeyWPEDKZDFGDHKAU-UHFFFAOYSA-N
MW494.14 g/mol
LogP3.96
Rot. Bonds3

About 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide

6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide (PubChem CID 90545007) has the molecular formula C18H14Br2N4O3 and a molecular weight of 494.14 g/mol. Its IUPAC name is 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide.

Molecular Properties

Compound Name6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide
PubChem CID90545007
Molecular FormulaC18H14Br2N4O3
Molecular Weight494.14 g/mol
Exact Mass491.94
IUPAC Name6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide
SMILESO=C(Nc1cc(N2CCCC2)ncn1)c1cc2cc(Br)cc(Br)c2oc1=O
InChIInChI=1S/C18H14Br2N4O3/c19-11-5-10-6-12(18(26)27-16(10)13(20)7-11)17(25)23-14-8-15(22-9-21-14)24-3-1-2-4-24/h5-9H,1-4H2,(H,21,22,23,25)
InChIKeyWPEDKZDFGDHKAU-UHFFFAOYSA-N
XLogP3.96
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.14
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[6-(azepan-1-yl)pyridazin-3-yl]phenyl]-6,8-dibromo-2-oxochromene-3-carboxamide
CID 43991325
6,8-dibromo-3-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]chromen-2-one
CID 90516779
N-(6-piperidin-1-ylpyrimidin-4-yl)pyrimidine-2-carboxamide
CID 90544711
2-methylsulfanyl-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544631
4-iodo-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544651
2-chloro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzamide
CID 90544108
N-(6-piperidin-1-ylpyrimidin-4-yl)cyclopentanecarboxamide
CID 90544433
2,4-dioxo-3-phenyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrimidine-5-carboxamide
CID 90545012
2,5-dimethyl-N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]furan-3-carboxamide
CID 90543838
N-(6-piperidin-1-ylpyrimidin-4-yl)-4-sulfamoylbenzamide
CID 90544462
2-ethylsulfanyl-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 90544989
2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
CID 90544841

Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide?
The IUPAC name of 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide (CID 90545007) is 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide.
What is the SMILES notation for 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide?
The canonical SMILES for 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide is O=C(Nc1cc(N2CCCC2)ncn1)c1cc2cc(Br)cc(Br)c2oc1=O.
What is the InChIKey of 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide?
The InChIKey is WPEDKZDFGDHKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2N4O3/c19-11-5-10-6-12(18(26)27-16(10)13(20)7-11)17(25)23-14-8-15(22-9-21-14)24-3-1-2-4-24/h5-9H,1-4H2,(H,21,22,23,25).
What are the key properties of 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide?
6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide has a molecular weight of 494.14 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-oxo-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)chromene-3-carboxamide is sourced from PubChem (CID 90545007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).