4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one

C9H11ClIN3O — CID 136971924

IUPAC4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(Cl)C2CC2)c1I
InChIInChI=1S/C9H11ClIN3O/c10-6(5-1-2-5)3-12-8-7(11)9(15)14-4-13-8/h4-6H,1-3H2,(H2,12,13,14,15)
InChIKeySRBSUEIGVVZLDL-UHFFFAOYSA-N
MW339.56 g/mol
LogP1.80
Rot. Bonds4

About 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one

4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one (PubChem CID 136971924) has the molecular formula C9H11ClIN3O and a molecular weight of 339.56 g/mol. Its IUPAC name is 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one
PubChem CID136971924
Molecular FormulaC9H11ClIN3O
Molecular Weight339.56 g/mol
Exact Mass338.96
IUPAC Name4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC(Cl)C2CC2)c1I
InChIInChI=1S/C9H11ClIN3O/c10-6(5-1-2-5)3-12-8-7(11)9(15)14-4-13-8/h4-6H,1-3H2,(H2,12,13,14,15)
InChIKeySRBSUEIGVVZLDL-UHFFFAOYSA-N
XLogP1.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
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-(2,3-dimethylbutylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956815
4-[(2-amino-3-ethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 137003223
4-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136703826
4-(3-chloropentylamino)-5-iodo-1H-pyrimidin-6-one
CID 136972130
4-[(2-hydroxy-2-phenylethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136956079
5-iodo-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136978824
N-cyclopropyl-2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]acetamide
CID 136956133
4-(1-cyclopropylbutan-2-ylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956690
4-(cycloheptylamino)-5-iodo-1H-pyrimidin-6-one
CID 136956038
4-[3-(cyclopropylmethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136689230
5-iodo-4-[2-[(2R)-pyrrolidin-2-yl]ethylamino]-1H-pyrimidin-6-one
CID 136879289
5-bromo-4-(2-cyclopropylpropylamino)-1H-pyrimidin-6-one
CID 136957174

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one (CID 136971924) is 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC(Cl)C2CC2)c1I.
What is the InChIKey of 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one?
The InChIKey is SRBSUEIGVVZLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClIN3O/c10-6(5-1-2-5)3-12-8-7(11)9(15)14-4-13-8/h4-6H,1-3H2,(H2,12,13,14,15).
What are the key properties of 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one?
4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one has a molecular weight of 339.56 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-2-cyclopropylethyl)amino]-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136971924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).