5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one

C9H14IN3O2 — CID 136971019

IUPAC5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(C)N(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-6(4-15-3)13(2)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14)
InChIKeyDXNVTZRCKABAQS-UHFFFAOYSA-N
MW323.13 g/mol
LogP0.85
Rot. Bonds4

About 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one

5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one (PubChem CID 136971019) has the molecular formula C9H14IN3O2 and a molecular weight of 323.13 g/mol. Its IUPAC name is 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
PubChem CID136971019
Molecular FormulaC9H14IN3O2
Molecular Weight323.13 g/mol
Exact Mass323.01
IUPAC Name5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
SMILESCOCC(C)N(C)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H14IN3O2/c1-6(4-15-3)13(2)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14)
InChIKeyDXNVTZRCKABAQS-UHFFFAOYSA-N
XLogP0.85
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.13
LogP ≤ 50.85
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

4-[2-[cyclopropyl(methyl)amino]ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 102740477
4-[2-[di(propan-2-yl)amino]ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 113616108
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
4-[2-(diethylamino)ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 114676273
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-amino-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805757
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136824075
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-iodo-1H-pyrimidin-6-one
CID 136825657
4-(2,3-dimethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136852195

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one (CID 136971019) is 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one is COCC(C)N(C)c1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one?
The InChIKey is DXNVTZRCKABAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14IN3O2/c1-6(4-15-3)13(2)8-7(10)9(14)12-5-11-8/h5-6H,4H2,1-3H3,(H,11,12,14).
What are the key properties of 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one has a molecular weight of 323.13 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).