4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

C8H11ClIN3O2 — CID 136870573

IUPAC4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCC(CCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11ClIN3O2/c1-15-3-5(2-9)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyVODYAQMFDSFBII-UHFFFAOYSA-N
MW343.55 g/mol
LogP1.04
Rot. Bonds5

About 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136870573) has the molecular formula C8H11ClIN3O2 and a molecular weight of 343.55 g/mol. Its IUPAC name is 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136870573
Molecular FormulaC8H11ClIN3O2
Molecular Weight343.55 g/mol
Exact Mass342.96
IUPAC Name4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCC(CCl)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H11ClIN3O2/c1-15-3-5(2-9)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14)
InChIKeyVODYAQMFDSFBII-UHFFFAOYSA-N
XLogP1.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[(1-chloro-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870570
5-bromo-4-[(1-chloro-3-methoxypropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136870575
5-chloro-4-[(4-chloro-1-methoxybutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901078
4-[(4-chloro-1-methoxybutan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136901080
5-iodo-4-(2-methoxyethylamino)-1H-pyrimidin-6-one
CID 136955886
5-iodo-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 136955938
4-(1-ethoxypropan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956384
5-iodo-4-(1-methoxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136956776
5-chloro-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
CID 136971017
5-iodo-4-[1-methoxypropan-2-yl(methyl)amino]-1H-pyrimidin-6-one
CID 136971019
4-(1-chlorobutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136971853
4-[2-(2-chloroethoxy)ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136971864

Frequently Asked Questions

What is the IUPAC name of 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136870573) is 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is COCC(CCl)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is VODYAQMFDSFBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClIN3O2/c1-15-3-5(2-9)13-7-6(10)8(14)12-4-11-7/h4-5H,2-3H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 343.55 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-chloro-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136870573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).