5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one

C10H13Cl2N3O — CID 137001404

IUPAC5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCC1(C)C(Cl)CC1Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H13Cl2N3O/c1-10(2)5(11)3-6(10)15-8-7(12)9(16)14-4-13-8/h4-6H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeySOKAVUZTSPUSIP-UHFFFAOYSA-N
MW262.14 g/mol
LogP2.24
Rot. Bonds2

About 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one

5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one (PubChem CID 137001404) has the molecular formula C10H13Cl2N3O and a molecular weight of 262.14 g/mol. Its IUPAC name is 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
PubChem CID137001404
Molecular FormulaC10H13Cl2N3O
Molecular Weight262.14 g/mol
Exact Mass261.04
IUPAC Name5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one
SMILESCC1(C)C(Cl)CC1Nc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C10H13Cl2N3O/c1-10(2)5(11)3-6(10)15-8-7(12)9(16)14-4-13-8/h4-6H,3H2,1-2H3,(H2,13,14,15,16)
InChIKeySOKAVUZTSPUSIP-UHFFFAOYSA-N
XLogP2.24
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.14
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-aminocyclopropyl)amino]-5-chloro-1H-pyrimidin-6-one
CID 136977546
5-chloro-4-(cyclobutylamino)-1H-pyrimidin-6-one
CID 136975373
5-chloro-4-(cyclooctylamino)-1H-pyrimidin-6-one
CID 136973650
5-chloro-4-[(3-methylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136973911
4-(2-bicyclo[2.2.1]heptanylamino)-5-chloro-1H-pyrimidin-6-one
CID 136975932
5-chloro-4-[(2-hydroxycyclohexyl)amino]-1H-pyrimidin-6-one
CID 136975353
5-chloro-4-(2,2-dimethylhydrazinyl)-1H-pyrimidin-6-one
CID 136976649
5-chloro-4-[(4-ethylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136974790
5-chloro-4-[[2-(hydroxymethyl)cyclohexyl]amino]-1H-pyrimidin-6-one
CID 136746838
N-(3-chloro-2,2-dimethylcyclobutyl)-5-iodopyrimidin-2-amine
CID 114632036
5-chloro-4-(pyrrolidin-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136978823
3-bromo-N-(3-chloro-2,2-dimethylcyclobutyl)-4-methylpyridin-2-amine
CID 106879069

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one (CID 137001404) is 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one is CC1(C)C(Cl)CC1Nc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
The InChIKey is SOKAVUZTSPUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N3O/c1-10(2)5(11)3-6(10)15-8-7(12)9(16)14-4-13-8/h4-6H,3H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one has a molecular weight of 262.14 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3-chloro-2,2-dimethylcyclobutyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137001404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).