4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one

C10H14IN3O3 — CID 136713903

IUPAC4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1(C)OCC(CNc2nc[nH]c(=O)c2I)O1
InChIInChI=1S/C10H14IN3O3/c1-10(2)16-4-6(17-10)3-12-8-7(11)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15)
InChIKeyCIWOIGMBFLVMCB-UHFFFAOYSA-N
MW351.14 g/mol
LogP0.94
Rot. Bonds3

About 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one

4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136713903) has the molecular formula C10H14IN3O3 and a molecular weight of 351.14 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136713903
Molecular FormulaC10H14IN3O3
Molecular Weight351.14 g/mol
Exact Mass351.01
IUPAC Name4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one
SMILESCC1(C)OCC(CNc2nc[nH]c(=O)c2I)O1
InChIInChI=1S/C10H14IN3O3/c1-10(2)16-4-6(17-10)3-12-8-7(11)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15)
InChIKeyCIWOIGMBFLVMCB-UHFFFAOYSA-N
XLogP0.94
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.14
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 135545333
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136713901
5-chloro-4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-1H-pyrimidin-6-one
CID 136713902
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-methoxy-1H-pyrimidin-6-one
CID 136713908
5-iodo-4-(2-methoxypropylamino)-1H-pyrimidin-6-one
CID 136820293
4-(2,3-dimethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136852195
4-(3,4-dimethoxypyrrolidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136868275
4-(1,4-dioxan-2-ylmethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956240
5-iodo-4-[2-(2-methoxyethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136956343
5-iodo-4-[(2-methyloxolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136957044
4-(2-ethoxypropylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957226
5-iodo-4-(2-propan-2-yloxyethylamino)-1H-pyrimidin-6-one
CID 136957250

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one (CID 136713903) is 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is CC1(C)OCC(CNc2nc[nH]c(=O)c2I)O1.
What is the InChIKey of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is CIWOIGMBFLVMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN3O3/c1-10(2)16-4-6(17-10)3-12-8-7(11)9(15)14-5-13-8/h5-6H,3-4H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one?
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 351.14 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136713903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).