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

C8H13IN4O2 — CID 136870576

IUPAC4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCC(CN)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H13IN4O2/c1-15-3-5(2-10)13-7-6(9)8(14)12-4-11-7/h4-5H,2-3,10H2,1H3,(H2,11,12,13,14)
InChIKeyKBYWHAAWJRIVOK-UHFFFAOYSA-N
MW324.12 g/mol
LogP-0.24
Rot. Bonds5

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

4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136870576) has the molecular formula C8H13IN4O2 and a molecular weight of 324.12 g/mol. Its IUPAC name is 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136870576
Molecular FormulaC8H13IN4O2
Molecular Weight324.12 g/mol
Exact Mass324.01
IUPAC Name4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCOCC(CN)Nc1nc[nH]c(=O)c1I
InChIInChI=1S/C8H13IN4O2/c1-15-3-5(2-10)13-7-6(9)8(14)12-4-11-7/h4-5H,2-3,10H2,1H3,(H2,11,12,13,14)
InChIKeyKBYWHAAWJRIVOK-UHFFFAOYSA-N
XLogP-0.24
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.12
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-iodo-4-[2-(propan-2-ylamino)ethoxy]-1H-pyrimidin-6-one
CID 114586388
5-amino-4-(3-methoxypropylamino)-1H-pyrimidin-6-one
CID 135568311
5-amino-4-(2-methoxyethylamino)-1H-pyrimidin-6-one
CID 135575674
5-amino-4-(1-methoxypropan-2-ylamino)-1H-pyrimidin-6-one
CID 135575729
5-iodo-4-(morpholin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136706913
4-[3-(2-aminoethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136730540
5-iodo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781032
2-[2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]ethoxy]acetamide
CID 136805711
4-[(3-amino-4-methoxybutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805757
5-amino-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820289
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293
4-(2,3-dimethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136852195

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136870576) is 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is COCC(CN)Nc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KBYWHAAWJRIVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IN4O2/c1-15-3-5(2-10)13-7-6(9)8(14)12-4-11-7/h4-5H,2-3,10H2,1H3,(H2,11,12,13,14).
What are the key properties of 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 324.12 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-3-methoxypropan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136870576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).