5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one

C14H13IN4O — CID 66342435

IUPAC5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one
SMILESCc1ncn(Cc2nn(C)c3ccccc23)c(=O)c1I
InChIInChI=1S/C14H13IN4O/c1-9-13(15)14(20)19(8-16-9)7-11-10-5-3-4-6-12(10)18(2)17-11/h3-6,8H,7H2,1-2H3
InChIKeyGHHAXTSUESPCPG-UHFFFAOYSA-N
MW380.19 g/mol
LogP2.09
Rot. Bonds2

About 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one

5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 66342435) has the molecular formula C14H13IN4O and a molecular weight of 380.19 g/mol. Its IUPAC name is 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one
PubChem CID66342435
Molecular FormulaC14H13IN4O
Molecular Weight380.19 g/mol
Exact Mass380.01
IUPAC Name5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one
SMILESCc1ncn(Cc2nn(C)c3ccccc23)c(=O)c1I
InChIInChI=1S/C14H13IN4O/c1-9-13(15)14(20)19(8-16-9)7-11-10-5-3-4-6-12(10)18(2)17-11/h3-6,8H,7H2,1-2H3
InChIKeyGHHAXTSUESPCPG-UHFFFAOYSA-N
XLogP2.09
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one (CID 66342435) is 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one is Cc1ncn(Cc2nn(C)c3ccccc23)c(=O)c1I.
What is the InChIKey of 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is GHHAXTSUESPCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN4O/c1-9-13(15)14(20)19(8-16-9)7-11-10-5-3-4-6-12(10)18(2)17-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one?
5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 380.19 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-6-methyl-3-[(1-methylindazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66342435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).