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

C9H13ClIN3O — CID 136971809

IUPAC4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)N(CCCl)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13ClIN3O/c1-6(2)14(4-3-10)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyYXYMXCGDLFCRPT-UHFFFAOYSA-N
MW341.58 g/mol
LogP1.83
Rot. Bonds4

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

4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971809) has the molecular formula C9H13ClIN3O and a molecular weight of 341.58 g/mol. Its IUPAC name is 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971809
Molecular FormulaC9H13ClIN3O
Molecular Weight341.58 g/mol
Exact Mass340.98
IUPAC Name4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESCC(C)N(CCCl)c1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13ClIN3O/c1-6(2)14(4-3-10)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15)
InChIKeyYXYMXCGDLFCRPT-UHFFFAOYSA-N
XLogP1.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.58
LogP ≤ 51.83
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-chloroethyl(2,2-difluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737826
4-[2-chloroethyl(2,2,2-trifluoroethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136737832
4-[3-chloropropyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827326
4-[2-chloroethyl(cyclobutyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136827332
4-(diethylamino)-5-iodo-1H-pyrimidin-6-one
CID 136957361
4-[ethyl(propyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136957450
5-chloro-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136970685
5-iodo-4-[methyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136970687
5-chloro-4-[cyclopropyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136970732
4-[cyclopropyl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970734
4-[butan-2-yl(ethyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136970738
4-[butan-2-yl(ethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136970740

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971809) is 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is CC(C)N(CCCl)c1nc[nH]c(=O)c1I.
What is the InChIKey of 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is YXYMXCGDLFCRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClIN3O/c1-6(2)14(4-3-10)8-7(11)9(15)13-5-12-8/h5-6H,3-4H2,1-2H3,(H,12,13,15).
What are the key properties of 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 341.58 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloroethyl(propan-2-yl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).