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

C11H17BrIN3O — CID 136972026

IUPAC4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)N(CCBr)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17BrIN3O/c1-3-8(4-2)16(6-5-12)10-9(13)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,14,15,17)
InChIKeyIFRCGUGYOYPYJX-UHFFFAOYSA-N
MW414.09 g/mol
LogP2.76
Rot. Bonds6

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

4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136972026) has the molecular formula C11H17BrIN3O and a molecular weight of 414.09 g/mol. Its IUPAC name is 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136972026
Molecular FormulaC11H17BrIN3O
Molecular Weight414.09 g/mol
Exact Mass412.96
IUPAC Name4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCCC(CC)N(CCBr)c1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17BrIN3O/c1-3-8(4-2)16(6-5-12)10-9(13)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,14,15,17)
InChIKeyIFRCGUGYOYPYJX-UHFFFAOYSA-N
XLogP2.76
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.09
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bromoethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971962
4-[2-bromoethyl(butyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136971985
5-chloro-4-[2-methoxyethyl(pentan-3-yl)amino]-1H-pyrimidin-6-one
CID 136971115
4-[butyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136993915
4-(N-ethylanilino)-5-iodo-1H-pyrimidin-6-one
CID 136970661
4-[bis(2-ethoxyethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136958061
5-iodo-4-[piperidin-4-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136978727
4-[(3-amino-2-methylpropyl)-ethylamino]-5-iodo-1H-pyrimidin-6-one
CID 136972771
4-[benzyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970724
4-[(4-bromothiophen-2-yl)methyl-methylamino]-5-iodo-1H-pyrimidin-6-one
CID 136971079
4-[5-hydroxypentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136766324
4-[2-(diethylamino)ethoxy]-5-iodo-1H-pyrimidin-6-one
CID 114676273

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136972026) is 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one is CCC(CC)N(CCBr)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is IFRCGUGYOYPYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrIN3O/c1-3-8(4-2)16(6-5-12)10-9(13)11(17)15-7-14-10/h7-8H,3-6H2,1-2H3,(H,14,15,17).
What are the key properties of 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 414.09 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromoethyl(pentan-3-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136972026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).