5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one

C8H12IN3O2 — CID 136955938

IUPAC5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCOCC(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyDWCJNCRHXGOYPV-UHFFFAOYSA-N
MW309.11 g/mol
LogP0.82
Rot. Bonds4

About 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one

5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136955938) has the molecular formula C8H12IN3O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136955938
Molecular FormulaC8H12IN3O2
Molecular Weight309.11 g/mol
Exact Mass309.00
IUPAC Name5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCOCC(C)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H12IN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyDWCJNCRHXGOYPV-UHFFFAOYSA-N
XLogP0.82
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,2-difluoroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136896833
5-iodo-4-[2-(2,2,2-trifluoroethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956678
4-[2-[di(propan-2-yl)amino]ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 113616108
5-iodo-4-[2-(methylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586305
4-[2-(ethylamino)ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 114586334
5-iodo-4-[2-(propylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586343
5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586388
4-[2-(dimethylamino)ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 114676262
5-amino-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 135575729
5-iodo-4-[2-methoxyethyl(prop-2-enyl)amino]-1H-pyrimidin-6-one
CID 136678162
4-(2,2-dimethoxyethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136713913
4-[3-(2-aminoethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730540

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one (CID 136955938) is 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one is COCC(C)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is DWCJNCRHXGOYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12IN3O2/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one?
5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 309.11 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136955938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).