5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one

C14H14IN3O — CID 136990054

IUPAC5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc3c2CCCC3)c1I
InChIInChI=1S/C14H14IN3O/c15-12-13(16-8-17-14(12)19)18-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7-8H,1-2,4,6H2,(H2,16,17,18,19)
InChIKeyLQOVXTRCCQMTFW-UHFFFAOYSA-N
MW367.19 g/mol
LogP3.00
Rot. Bonds2

About 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one

5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one (PubChem CID 136990054) has the molecular formula C14H14IN3O and a molecular weight of 367.19 g/mol. Its IUPAC name is 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one
PubChem CID136990054
Molecular FormulaC14H14IN3O
Molecular Weight367.19 g/mol
Exact Mass367.02
IUPAC Name5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(Nc2cccc3c2CCCC3)c1I
InChIInChI=1S/C14H14IN3O/c15-12-13(16-8-17-14(12)19)18-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7-8H,1-2,4,6H2,(H2,16,17,18,19)
InChIKeyLQOVXTRCCQMTFW-UHFFFAOYSA-N
XLogP3.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one (CID 136990054) is 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(Nc2cccc3c2CCCC3)c1I.
What is the InChIKey of 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one?
The InChIKey is LQOVXTRCCQMTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O/c15-12-13(16-8-17-14(12)19)18-11-7-3-5-9-4-1-2-6-10(9)11/h3,5,7-8H,1-2,4,6H2,(H2,16,17,18,19).
What are the key properties of 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one?
5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one has a molecular weight of 367.19 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136990054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).