5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine

C11H12IN3O — CID 154981799

IUPAC5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine
SMILESCOC1=CC=C(Nc2ncc(I)cn2)CC1
InChIInChI=1S/C11H12IN3O/c1-16-10-4-2-9(3-5-10)15-11-13-6-8(12)7-14-11/h2,4,6-7H,3,5H2,1H3,(H,13,14,15)
InChIKeyKNLFEOWLZXJXIC-UHFFFAOYSA-N
MW329.14 g/mol
LogP2.70
Rot. Bonds3

About 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine

5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine (PubChem CID 154981799) has the molecular formula C11H12IN3O and a molecular weight of 329.14 g/mol. Its IUPAC name is 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine
PubChem CID154981799
Molecular FormulaC11H12IN3O
Molecular Weight329.14 g/mol
Exact Mass329.00
IUPAC Name5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine
SMILESCOC1=CC=C(Nc2ncc(I)cn2)CC1
InChIInChI=1S/C11H12IN3O/c1-16-10-4-2-9(3-5-10)15-11-13-6-8(12)7-14-11/h2,4,6-7H,3,5H2,1H3,(H,13,14,15)
InChIKeyKNLFEOWLZXJXIC-UHFFFAOYSA-N
XLogP2.70
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine?
The IUPAC name of 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine (CID 154981799) is 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine?
The canonical SMILES for 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine is COC1=CC=C(Nc2ncc(I)cn2)CC1.
What is the InChIKey of 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine?
The InChIKey is KNLFEOWLZXJXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12IN3O/c1-16-10-4-2-9(3-5-10)15-11-13-6-8(12)7-14-11/h2,4,6-7H,3,5H2,1H3,(H,13,14,15).
What are the key properties of 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine?
5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine has a molecular weight of 329.14 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 154981799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).