(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C19H23ClN4O2 — CID 98754852

IUPAC(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCc1ccccc1Oc1cc(N2CCN(C(=O)[C@H](C)Cl)[C@H](C)C2)ncn1
InChIInChI=1S/C19H23ClN4O2/c1-13-6-4-5-7-16(13)26-18-10-17(21-12-22-18)23-8-9-24(14(2)11-23)19(25)15(3)20/h4-7,10,12,14-15H,8-9,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyCKLLFLJPNPFRDG-CABCVRRESA-N
MW374.87 g/mol
LogP3.24
Rot. Bonds4

About (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one

(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 98754852) has the molecular formula C19H23ClN4O2 and a molecular weight of 374.87 g/mol. Its IUPAC name is (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID98754852
Molecular FormulaC19H23ClN4O2
Molecular Weight374.87 g/mol
Exact Mass374.15
IUPAC Name(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESCc1ccccc1Oc1cc(N2CCN(C(=O)[C@H](C)Cl)[C@H](C)C2)ncn1
InChIInChI=1S/C19H23ClN4O2/c1-13-6-4-5-7-16(13)26-18-10-17(21-12-22-18)23-8-9-24(14(2)11-23)19(25)15(3)20/h4-7,10,12,14-15H,8-9,11H2,1-3H3/t14-,15+/m1/s1
InChIKeyCKLLFLJPNPFRDG-CABCVRRESA-N
XLogP3.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 98754852) is (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is Cc1ccccc1Oc1cc(N2CCN(C(=O)[C@H](C)Cl)[C@H](C)C2)ncn1.
What is the InChIKey of (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is CKLLFLJPNPFRDG-CABCVRRESA-N. The full InChI is InChI=1S/C19H23ClN4O2/c1-13-6-4-5-7-16(13)26-18-10-17(21-12-22-18)23-8-9-24(14(2)11-23)19(25)15(3)20/h4-7,10,12,14-15H,8-9,11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 374.87 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[(2R)-2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 98754852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).