4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one

C11H17IN4O — CID 136726420

IUPAC4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1CN(C)CCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17IN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyKIIAXSHWTPYFTH-UHFFFAOYSA-N
MW348.19 g/mol
LogP0.90
Rot. Bonds1

About 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one

4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136726420) has the molecular formula C11H17IN4O and a molecular weight of 348.19 g/mol. Its IUPAC name is 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136726420
Molecular FormulaC11H17IN4O
Molecular Weight348.19 g/mol
Exact Mass348.04
IUPAC Name4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCC1CN(C)CCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17IN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17)
InChIKeyKIIAXSHWTPYFTH-UHFFFAOYSA-N
XLogP0.90
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 50.90
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

5-chloro-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726418
5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726419
4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726423
4-(2,4-dimethylpiperazin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726430
5-chloro-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726434
5-amino-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726435
5-bromo-4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726436
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136726437
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726440
4-[3-(dimethylamino)propyl-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136752197
5-amino-4-[3-(dimethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752200
5-amino-4-[3-(diethylamino)propyl-ethylamino]-1H-pyrimidin-6-one
CID 136752206

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136726420) is 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one is CC1CN(C)CCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KIIAXSHWTPYFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN4O/c1-8-6-15(2)4-3-5-16(8)10-9(12)11(17)14-7-13-10/h7-8H,3-6H2,1-2H3,(H,13,14,17).
What are the key properties of 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 348.19 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136726420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).