3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one

C14H22IN3O — CID 66340070

IUPAC3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNC1CCCCCC1
InChIInChI=1S/C14H22IN3O/c1-11-17-10-13(15)14(19)18(11)9-8-16-12-6-4-2-3-5-7-12/h10,12,16H,2-9H2,1H3
InChIKeyZIMBOVGQFFXVND-UHFFFAOYSA-N
MW375.25 g/mol
LogP2.47
Rot. Bonds4

About 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one

3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one (PubChem CID 66340070) has the molecular formula C14H22IN3O and a molecular weight of 375.25 g/mol. Its IUPAC name is 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
PubChem CID66340070
Molecular FormulaC14H22IN3O
Molecular Weight375.25 g/mol
Exact Mass375.08
IUPAC Name3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCNC1CCCCCC1
InChIInChI=1S/C14H22IN3O/c1-11-17-10-13(15)14(19)18(11)9-8-16-12-6-4-2-3-5-7-12/h10,12,16H,2-9H2,1H3
InChIKeyZIMBOVGQFFXVND-UHFFFAOYSA-N
XLogP2.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-2-methyl-3-[2-(methylamino)ethyl]pyrimidin-4-one
CID 66341162
5-iodo-2-methyl-3-[2-(propan-2-ylamino)ethyl]pyrimidin-4-one
CID 66340708
5-bromo-2-methyl-3-[2-[(4-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66310528
N-cyclopropyl-3-(5-iodo-2-methyl-6-oxopyrimidin-1-yl)propanamide
CID 66341380
1-[2-(cyclohexylamino)ethyl]-4,6-dimethylpyrimidin-2-one
CID 62564492
3-[2-(azetidin-3-yl)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 107391335
5-iodo-2-methyl-3-(oxan-4-ylmethyl)pyrimidin-4-one
CID 66342259
3-[3-(cyclohexylamino)propyl]-5-iodopyrimidin-4-one
CID 66310578
5-iodo-2-methyl-3-[4-(propylamino)butyl]pyrimidin-4-one
CID 66340719
5-bromo-3-[2-[(1,1-dioxothiolan-3-yl)amino]ethyl]-2-methylpyrimidin-4-one
CID 66308822
5-iodo-2-methyl-3-(2-morpholin-4-ylethyl)pyrimidin-4-one
CID 66341372
3-[2-(diethylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one
CID 66342470

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The IUPAC name of 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one (CID 66340070) is 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one.
What is the SMILES notation for 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The canonical SMILES for 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one is Cc1ncc(I)c(=O)n1CCNC1CCCCCC1.
What is the InChIKey of 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
The InChIKey is ZIMBOVGQFFXVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN3O/c1-11-17-10-13(15)14(19)18(11)9-8-16-12-6-4-2-3-5-7-12/h10,12,16H,2-9H2,1H3.
What are the key properties of 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one?
3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one has a molecular weight of 375.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cycloheptylamino)ethyl]-5-iodo-2-methylpyrimidin-4-one is sourced from PubChem (CID 66340070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).