6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one

C14H12ClIN2O2 — CID 114584146

IUPAC6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1OCCc2ccccc21
InChIInChI=1S/C14H12ClIN2O2/c15-13-12(16)14(19)18(8-17-13)7-11-10-4-2-1-3-9(10)5-6-20-11/h1-4,8,11H,5-7H2
InChIKeyBYHJMAOJRQZKNX-UHFFFAOYSA-N
MW402.62 g/mol
LogP2.82
Rot. Bonds2

About 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one

6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one (PubChem CID 114584146) has the molecular formula C14H12ClIN2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one
PubChem CID114584146
Molecular FormulaC14H12ClIN2O2
Molecular Weight402.62 g/mol
Exact Mass401.96
IUPAC Name6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one
SMILESO=c1c(I)c(Cl)ncn1CC1OCCc2ccccc21
InChIInChI=1S/C14H12ClIN2O2/c15-13-12(16)14(19)18(8-17-13)7-11-10-4-2-1-3-9(10)5-6-20-11/h1-4,8,11H,5-7H2
InChIKeyBYHJMAOJRQZKNX-UHFFFAOYSA-N
XLogP2.82
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.62
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodo-6-methylpyrimidin-4-one
CID 66342896
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-iodopyridin-2-one
CID 79784619
6-chloro-3-(3,4-dihydro-2H-chromen-4-ylmethyl)-5-iodopyrimidin-4-one
CID 114583740
6-chloro-3-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-5-iodopyrimidin-4-one
CID 114583850
6-amino-2-(3,4-dihydro-1H-isochromen-1-ylmethyl)pyridazin-3-one
CID 116788178
2-(3,4-dihydro-1H-isochromen-1-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 115629334
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazole-4-sulfonamide
CID 81340073
1-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)imidazol-4-yl]-N-methylmethanamine
CID 106718319
3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898052
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-(trifluoromethyl)pyrazole
CID 115629530

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one (CID 114584146) is 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one is O=c1c(I)c(Cl)ncn1CC1OCCc2ccccc21.
What is the InChIKey of 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one?
The InChIKey is BYHJMAOJRQZKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O2/c15-13-12(16)14(19)18(8-17-13)7-11-10-4-2-1-3-9(10)5-6-20-11/h1-4,8,11H,5-7H2.
What are the key properties of 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one?
6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one has a molecular weight of 402.62 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-iodopyrimidin-4-one is sourced from PubChem (CID 114584146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).