[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C13H16Cl2N4O — CID 41138717

IUPAC[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESC[C@@]1(C(=O)N2CCN(c3ncccn3)CC2)CC1(Cl)Cl
InChIInChI=1S/C13H16Cl2N4O/c1-12(9-13(12,14)15)10(20)18-5-7-19(8-6-18)11-16-3-2-4-17-11/h2-4H,5-9H2,1H3/t12-/m0/s1
InChIKeyJKJGVHKCYRULTA-LBPRGKRZSA-N
MW315.20 g/mol
LogP1.71
Rot. Bonds2

About [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 41138717) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID41138717
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC Name[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESC[C@@]1(C(=O)N2CCN(c3ncccn3)CC2)CC1(Cl)Cl
InChIInChI=1S/C13H16Cl2N4O/c1-12(9-13(12,14)15)10(20)18-5-7-19(8-6-18)11-16-3-2-4-17-11/h2-4H,5-9H2,1H3/t12-/m0/s1
InChIKeyJKJGVHKCYRULTA-LBPRGKRZSA-N
XLogP1.71
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,2-dichloro-1-methylcyclopropyl)-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 43020731
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
[(5S,7R)-3-chloro-1-adamantyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 7928741
(1-aminocyclopentyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 60865819
1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carbonitrile
CID 80599657
(2-amino-1-methylcyclopentyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 82765088
(4-methoxypiperidin-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119827990
[4-(methoxymethyl)piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 120639468
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 51163234
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 41038064
1-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclobutane-1-carbonitrile
CID 78994794

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 41138717) is [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is C[C@@]1(C(=O)N2CCN(c3ncccn3)CC2)CC1(Cl)Cl.
What is the InChIKey of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is JKJGVHKCYRULTA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16Cl2N4O/c1-12(9-13(12,14)15)10(20)18-5-7-19(8-6-18)11-16-3-2-4-17-11/h2-4H,5-9H2,1H3/t12-/m0/s1.
What are the key properties of [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 315.20 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2-dichloro-1-methylcyclopropyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 41138717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).