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

C12H19IN4O — CID 136726437

IUPAC4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1CN(C)CCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN4O/c1-3-9-7-16(2)5-4-6-17(9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyBASLZCAYVYLDBF-UHFFFAOYSA-N
MW362.22 g/mol
LogP1.29
Rot. Bonds2

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

4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one (PubChem CID 136726437) has the molecular formula C12H19IN4O and a molecular weight of 362.22 g/mol. Its IUPAC name is 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
PubChem CID136726437
Molecular FormulaC12H19IN4O
Molecular Weight362.22 g/mol
Exact Mass362.06
IUPAC Name4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one
SMILESCCC1CN(C)CCCN1c1nc[nH]c(=O)c1I
InChIInChI=1S/C12H19IN4O/c1-3-9-7-16(2)5-4-6-17(9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyBASLZCAYVYLDBF-UHFFFAOYSA-N
XLogP1.29
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 51.29
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)-5-iodo-1H-pyrimidin-6-one
CID 136726420
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)-1H-pyrimidin-6-one
CID 136726440
4-[3-(dimethylamino)propyl-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136752197
5-iodo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780978
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136780985

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one (CID 136726437) is 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one is CCC1CN(C)CCCN1c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
The InChIKey is BASLZCAYVYLDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19IN4O/c1-3-9-7-16(2)5-4-6-17(9)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one?
4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one has a molecular weight of 362.22 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136726437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).