4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one

C19H14BrN3O3 — CID 53359925

IUPAC4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one
SMILESNc1nc(-c2ccccc2)nc2c1c(=O)oc1cc(OCCBr)ccc12
InChIInChI=1S/C19H14BrN3O3/c20-8-9-25-12-6-7-13-14(10-12)26-19(24)15-16(13)22-18(23-17(15)21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,21,22,23)
InChIKeyFHKFHRBXQFODND-UHFFFAOYSA-N
MW412.24 g/mol
LogP3.76
Rot. Bonds4

About 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one

4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one (PubChem CID 53359925) has the molecular formula C19H14BrN3O3 and a molecular weight of 412.24 g/mol. Its IUPAC name is 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one
PubChem CID53359925
Molecular FormulaC19H14BrN3O3
Molecular Weight412.24 g/mol
Exact Mass411.02
IUPAC Name4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one
SMILESNc1nc(-c2ccccc2)nc2c1c(=O)oc1cc(OCCBr)ccc12
InChIInChI=1S/C19H14BrN3O3/c20-8-9-25-12-6-7-13-14(10-12)26-19(24)15-16(13)22-18(23-17(15)21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,21,22,23)
InChIKeyFHKFHRBXQFODND-UHFFFAOYSA-N
XLogP3.76
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-amino-8-[3-(diethylamino)propoxy]-2-[3-[3-(diethylamino)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
CID 53360174
4-amino-2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]chromeno[4,3-d]pyrimidin-5-one
CID 53360046
3,4-dimethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 11843295
6-(3-bromopropoxy)-2-phenylchromen-4-one
CID 139992556
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
7-(aminomethoxy)-2-phenylchromen-4-one
CID 88981514
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
3-phenyl-7-(2-piperidin-1-ylethoxy)-4-[4-(2-piperidin-1-ylethoxy)phenyl]chromen-2-one
CID 71817959
8-methoxynaphtho[1,2-c]chromen-5-one
CID 118617567
3,4-dimethyl-7-[(3-phenyl-1,2-oxazol-5-yl)methoxy]chromen-2-one
CID 15066975
8-bromo-3-phenylmethoxybenzo[c]chromen-6-one
CID 164598270
2-dibenzofuran-3-yloxyethanamine
CID 18615231

Frequently Asked Questions

What is the IUPAC name of 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one (CID 53359925) is 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one is Nc1nc(-c2ccccc2)nc2c1c(=O)oc1cc(OCCBr)ccc12.
What is the InChIKey of 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one?
The InChIKey is FHKFHRBXQFODND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O3/c20-8-9-25-12-6-7-13-14(10-12)26-19(24)15-16(13)22-18(23-17(15)21)11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,21,22,23).
What are the key properties of 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one?
4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one has a molecular weight of 412.24 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-(2-bromoethoxy)-2-phenylchromeno[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 53359925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).