4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine

C12H9ClIN3O — CID 87740364

IUPAC4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2c(n1)-c1ccc(I)cc1OCC2
InChIInChI=1S/C12H9ClIN3O/c13-11-8-3-4-18-9-5-6(14)1-2-7(9)10(8)16-12(15)17-11/h1-2,5H,3-4H2,(H2,15,16,17)
InChIKeyYYUQTSXQYHHUJR-UHFFFAOYSA-N
MW373.58 g/mol
LogP2.92
Rot. Bonds

About 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine

4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine (PubChem CID 87740364) has the molecular formula C12H9ClIN3O and a molecular weight of 373.58 g/mol. Its IUPAC name is 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine
PubChem CID87740364
Molecular FormulaC12H9ClIN3O
Molecular Weight373.58 g/mol
Exact Mass372.95
IUPAC Name4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine
SMILESNc1nc(Cl)c2c(n1)-c1ccc(I)cc1OCC2
InChIInChI=1S/C12H9ClIN3O/c13-11-8-3-4-18-9-5-6(14)1-2-7(9)10(8)16-12(15)17-11/h1-2,5H,3-4H2,(H2,15,16,17)
InChIKeyYYUQTSXQYHHUJR-UHFFFAOYSA-N
XLogP2.92
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.58
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-iodo-2,3-dihydrochromen-4-one
CID 3580262
4-chloro-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidine
CID 15128792
4-chloro-6-(2,3-dihydro-1-benzofuran-5-yl)-1,3,5-triazin-2-amine
CID 83241683
8,9-dichloro-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82251977
8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82252609
N-(2,4-dichlorophenyl)-7-iodo-N-piperidin-1-yl-2,4-dihydrochromeno[4,3-c]pyrazole-3-carboxamide;hydrochloride
CID 69165691
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid
CID 169396965
4-(5,7-dichloro-2,3-dihydro-1-benzofuran-4-yl)-5,6-diethylpyrimidin-2-amine
CID 144978818
4-chloro-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine
CID 83668205
4-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-5-iodo-6-methylpyrimidine
CID 66311652
9-iodo-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-2-amine
CID 141303801
(4S)-7-iodo-3,4-dihydro-2H-chromen-4-ol
CID 130741729

Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine (CID 87740364) is 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine is Nc1nc(Cl)c2c(n1)-c1ccc(I)cc1OCC2.
What is the InChIKey of 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine?
The InChIKey is YYUQTSXQYHHUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3O/c13-11-8-3-4-18-9-5-6(14)1-2-7(9)10(8)16-12(15)17-11/h1-2,5H,3-4H2,(H2,15,16,17).
What are the key properties of 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine?
4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine has a molecular weight of 373.58 g/mol, XLogP of 2.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9-iodo-5,6-dihydro-[1]benzoxepino[5,4-d]pyrimidin-2-amine is sourced from PubChem (CID 87740364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).