3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde

C14H13IN2O3 — CID 66342227

IUPAC3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C14H13IN2O3/c1-9-13(15)14(19)17(8-16-9)6-11-5-10(7-18)3-4-12(11)20-2/h3-5,7-8H,6H2,1-2H3
InChIKeyMSWDZJWOZLRVTJ-UHFFFAOYSA-N
MW384.17 g/mol
LogP2.03
Rot. Bonds4

About 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde

3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde (PubChem CID 66342227) has the molecular formula C14H13IN2O3 and a molecular weight of 384.17 g/mol. Its IUPAC name is 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
PubChem CID66342227
Molecular FormulaC14H13IN2O3
Molecular Weight384.17 g/mol
Exact Mass384.00
IUPAC Name3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Cn1cnc(C)c(I)c1=O
InChIInChI=1S/C14H13IN2O3/c1-9-13(15)14(19)17(8-16-9)6-11-5-10(7-18)3-4-12(11)20-2/h3-5,7-8H,6H2,1-2H3
InChIKeyMSWDZJWOZLRVTJ-UHFFFAOYSA-N
XLogP2.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 5000688
CID 5000688
CID 14182563
CID 14182563
CID 590897
CID 590897
CID 60778764
CID 60778764
CID 66342446
CID 66342446
CID 3159838
CID 3159838
CID 4382453
CID 4382453
CID 14518003
CID 14518003
CID 14857305
CID 14857305
CID 19816929
CID 19816929
CID 21617755
CID 21617755
CID 22716819
CID 22716819

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The IUPAC name of 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde (CID 66342227) is 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde.
What is the SMILES notation for 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The canonical SMILES for 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde is COc1ccc(C=O)cc1Cn1cnc(C)c(I)c1=O.
What is the InChIKey of 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
The InChIKey is MSWDZJWOZLRVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O3/c1-9-13(15)14(19)17(8-16-9)6-11-5-10(7-18)3-4-12(11)20-2/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde?
3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde has a molecular weight of 384.17 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]-4-methoxybenzaldehyde is sourced from PubChem (CID 66342227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).